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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4080 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2007-07-27 13:27:17 +00:00
parent e6c266221c
commit 3f020148b6
25 changed files with 1418 additions and 1251 deletions
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24
examples/example12/reference/AlwireAl.cond.out
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@ -1,9 +1,6 @@
Program POST-PROC v.3.2 starts ... Program POST-PROC v.3.2cvs starts ...
Today is 8Nov2006 at 3: 7:59 Today is 27Jul2007 at 3:16:41
nbndx = 6 nbnd = 6 natomwfc = 9 npwx = 1381
nelec = 3.00 nkb = 4 ngl = 905
===== INPUT FILE containing the left lead ===== ===== INPUT FILE containing the left lead =====
@ -46,9 +43,6 @@
type ibeta ang. mom. radius (a_0 units) type ibeta ang. mom. radius (a_0 units)
Al 1 0 0.2260 Al 1 0 0.2260
Al 2 1 0.2561 Al 2 1 0.2561
nbndx = 6 nbnd = 6 natomwfc = 9 npwx = 1381
nelec = 3.00 nkb = 4 ngl = 905
===== INPUT FILE containing the scat. region ===== ===== INPUT FILE containing the scat. region =====
@ -1354,14 +1348,14 @@ E-Ef(ev), T(x2 spins) = -6.3500000 2.0000000
to transmit to transmit
E-Ef(ev), T = -6.9500000 0.0000000 E-Ef(ev), T = -6.9500000 0.0000000
PWCOND : 30.45s CPU time, 31.49s wall time PWCOND : 29.65s CPU time, 30.16s wall time
init : 1.00s CPU init : 0.98s CPU
poten : 0.02s CPU ( 2 calls, 0.010 s avg) poten : 0.03s CPU ( 2 calls, 0.015 s avg)
local : 4.02s CPU local : 4.03s CPU
scatter_forw : 21.87s CPU ( 200 calls, 0.109 s avg) scatter_forw : 20.93s CPU ( 200 calls, 0.105 s avg)
compbs : 3.14s CPU ( 100 calls, 0.031 s avg) compbs : 3.34s CPU ( 100 calls, 0.033 s avg)
compbs_2 : 2.73s CPU ( 100 calls, 0.027 s avg) compbs_2 : 2.91s CPU ( 100 calls, 0.029 s avg)

158
examples/example12/reference/AlwireH.cond.out
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@ -1,9 +1,6 @@
Program POST-PROC v.3.2 starts ... Program POST-PROC v.3.2cvs starts ...
Today is 8Nov2006 at 3: 8:30 Today is 27Jul2007 at 3:17:11
nbndx = 6 nbnd = 6 natomwfc = 9 npwx = 1381
nelec = 3.00 nkb = 4 ngl = 905
===== INPUT FILE containing the left lead ===== ===== INPUT FILE containing the left lead =====
@ -46,9 +43,6 @@
type ibeta ang. mom. radius (a_0 units) type ibeta ang. mom. radius (a_0 units)
Al 1 0 0.2260 Al 1 0 0.2260
Al 2 1 0.2561 Al 2 1 0.2561
nbndx = 12 nbnd = 12 natomwfc = 46 npwx = 6846
nelec = 16.00 nkb = 20 ngl = 5266
===== INPUT FILE containing the scat. region ===== ===== INPUT FILE containing the scat. region =====
@ -275,13 +269,13 @@
1 --> 4 0.0003034 1 --> 4 0.0003034
0.94082 0.94082
2 --> 1 0.0084885 2 --> 1 0.0084885
2 --> 2 0.5449976 2 --> 2 0.5449974
2 --> 3 0.0000108 2 --> 3 0.0000103
2 --> 4 0.0074823 2 --> 4 0.0074823
0.56098 0.56098
3 --> 1 0.0000003 3 --> 1 0.0000003
3 --> 2 0.0000108 3 --> 2 0.0000103
3 --> 3 0.9856577 3 --> 3 0.9856589
3 --> 4 0.0000002 3 --> 4 0.0000002
0.98567 0.98567
4 --> 1 0.0003034 4 --> 1 0.0003034
@ -315,46 +309,46 @@ E-Ef(ev), T(x2 spins) = 3.0000000 6.9570996
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.0567244 0.0000000 2.7000000 0.0567244 0.0000000 2.7000000
0.3455314 0.0000000 2.7000000 0.3456155 0.0000000 2.7000000
0.3456155 0.0000000 2.7000000 0.3456155 0.0000000 2.7000000
-0.3935973 0.0000000 2.7000000 -0.3935973 0.0000000 2.7000000
to transmit to transmit
T_ij for propagating states: T_ij for propagating states:
1 --> 1 0.7753735 1 --> 1 0.7753735
1 --> 2 0.0119950 1 --> 2 0.0119945
1 --> 3 0.0000008 1 --> 3 0.0000013
1 --> 4 0.0001581 1 --> 4 0.0001581
0.78753 0.78753
2 --> 1 0.0119950 2 --> 1 0.0119945
2 --> 2 0.5557828 2 --> 2 0.5557878
2 --> 3 0.0000207 2 --> 3 0.0000332
2 --> 4 0.0061341 2 --> 4 0.0061338
0.57393 0.57395
3 --> 1 0.0000008 3 --> 1 0.0000013
3 --> 2 0.0000207 3 --> 2 0.0000332
3 --> 3 0.9802237 3 --> 3 0.9801937
3 --> 4 0.0000004 3 --> 4 0.0000007
0.98025 0.98023
4 --> 1 0.0001581 4 --> 1 0.0001581
4 --> 2 0.0061341 4 --> 2 0.0061338
4 --> 3 0.0000004 4 --> 3 0.0000007
4 --> 4 0.9879888 4 --> 4 0.9879888
0.99428 0.99428
Eigenchannel decomposition: Eigenchannel decomposition:
@ 1 2.70000 0.47822 @ 1 2.70000 0.47822
0.22863 0.22863
0.76394 0.76391
0.00005 0.00008
0.00738 0.00738
@ 2 2.70000 0.87919 @ 2 2.70000 0.87919
0.77128 0.77128
0.22719 0.22718
0.00002 0.00002
0.00152 0.00152
@ 3 2.70000 0.98027 @ 3 2.70000 0.98027
0.00000 0.00000
0.00007 0.00011
0.99993 0.99989
0.00000 0.00000
@ 4 2.70000 0.99830 @ 4 2.70000 0.99830
0.00009 0.00009
@ -370,26 +364,26 @@ E-Ef(ev), T(x2 spins) = 2.7000000 6.6719742
-0.4023536 0.0000000 2.5000000 -0.4023536 0.0000000 2.5000000
to transmit to transmit
T_ij for propagating states: T_ij for propagating states:
1 --> 1 0.5224233 1 --> 1 0.5224545
1 --> 2 0.0000638 1 --> 2 0.0001481
1 --> 3 0.0060647 1 --> 3 0.0060632
0.52855 0.52867
2 --> 1 0.0000638 2 --> 1 0.0001481
2 --> 2 0.9764950 2 --> 2 0.9762952
2 --> 3 0.0000012 2 --> 3 0.0000027
0.97656 0.97645
3 --> 1 0.0060647 3 --> 1 0.0060632
3 --> 2 0.0000012 3 --> 2 0.0000027
3 --> 3 0.9891049 3 --> 3 0.9891049
0.99517 0.99517
Eigenchannel decomposition: Eigenchannel decomposition:
@ 1 2.50000 0.52442 @ 1 2.50000 0.52442
0.99130 0.99105
0.00019 0.00044
0.00851 0.00851
@ 2 2.50000 0.97665 @ 2 2.50000 0.97665
0.00019 0.00045
0.99981 0.99955
0.00000 0.00000
@ 3 2.50000 0.99921 @ 3 2.50000 0.99921
0.00851 0.00851
@ -404,26 +398,26 @@ E-Ef(ev), T(x2 spins) = 2.5000000 5.0005652
-0.4444332 0.0000000 1.6000000 -0.4444332 0.0000000 1.6000000
to transmit to transmit
T_ij for propagating states: T_ij for propagating states:
1 --> 1 0.4536744 1 --> 1 0.4536801
1 --> 2 0.0000006 1 --> 2 0.0000150
1 --> 3 0.0031852 1 --> 3 0.0031850
0.45686 0.45688
2 --> 1 0.0000006 2 --> 1 0.0000150
2 --> 2 0.9722880 2 --> 2 0.9722534
2 --> 3 0.0000000 2 --> 3 0.0000001
0.97229 0.97227
3 --> 1 0.0031852 3 --> 1 0.0031850
3 --> 2 0.0000000 3 --> 2 0.0000001
3 --> 3 0.9884461 3 --> 3 0.9884461
0.99163 0.99163
Eigenchannel decomposition: Eigenchannel decomposition:
@ 1 1.60000 0.45257 @ 1 1.60000 0.45257
0.99210 0.99206
0.00000 0.00004
0.00790 0.00790
@ 2 1.60000 0.97229 @ 2 1.60000 0.97229
0.00000 0.00004
1.00000 0.99996
0.00000 0.00000
@ 3 1.60000 0.99592 @ 3 1.60000 0.99592
0.00790 0.00790
@ -438,12 +432,12 @@ E-Ef(ev), T(x2 spins) = 1.6000000 4.8415600
-0.4868328 0.0000000 1.0000000 -0.4868328 0.0000000 1.0000000
to transmit to transmit
T_ij for propagating states: T_ij for propagating states:
1 --> 1 0.4174410 1 --> 1 0.4174418
1 --> 2 0.0000000 1 --> 2 0.0000029
1 --> 3 0.0006277 1 --> 3 0.0006277
0.41807 0.41807
2 --> 1 0.0000000 2 --> 1 0.0000029
2 --> 2 0.9896321 2 --> 2 0.9896256
2 --> 3 0.0000000 2 --> 3 0.0000000
0.98963 0.98963
3 --> 1 0.0006277 3 --> 1 0.0006277
@ -452,18 +446,18 @@ E-Ef(ev), T(x2 spins) = 1.6000000 4.8415600
0.81015 0.81015
Eigenchannel decomposition: Eigenchannel decomposition:
@ 1 1.00000 0.41552 @ 1 1.00000 0.41552
0.99358 0.99357
0.00000 0.00001
0.00642 0.00642
@ 2 1.00000 0.81270 @ 2 1.00000 0.81270
0.00642 0.00642
0.00000 0.00000
0.99358 0.99358
@ 3 1.00000 0.98963 @ 3 1.00000 0.98963
0.00001
0.99999
0.00000 0.00000
1.00000 E-Ef(ev), T(x2 spins) = 1.0000000 4.4356919
0.00000
E-Ef(ev), T(x2 spins) = 1.0000000 4.4356918
Nchannels of the left tip = 2 Nchannels of the left tip = 2
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
@ -471,12 +465,12 @@ E-Ef(ev), T(x2 spins) = 1.0000000 4.4356918
0.2122844 0.0000000 0.9000000 0.2122844 0.0000000 0.9000000
to transmit to transmit
T_ij for propagating states: T_ij for propagating states:
1 --> 1 0.4274681 1 --> 1 0.4274686
1 --> 2 0.0000000 1 --> 2 0.0000022
0.42747 0.42747
2 --> 1 0.0000000 2 --> 1 0.0000022
2 --> 2 0.9929465 2 --> 2 0.9929417
0.99295 0.99294
Eigenchannel decomposition: Eigenchannel decomposition:
@ 1 0.90000 0.42747 @ 1 0.90000 0.42747
1.00000 1.00000
@ -496,7 +490,7 @@ E-Ef(ev), T(x2 spins) = 0.9000000 2.8408293
1 --> 2 0.0000000 1 --> 2 0.0000000
0.20246 0.20246
2 --> 1 0.0000000 2 --> 1 0.0000000
2 --> 2 0.9991154 2 --> 2 0.9991153
0.99912 0.99912
Eigenchannel decomposition: Eigenchannel decomposition:
@ 1 0.10000 0.20246 @ 1 0.10000 0.20246
@ -627,14 +621,14 @@ E-Ef(ev), T(x2 spins) = -6.2000000 0.4742958
to transmit to transmit
E-Ef(ev), T = -6.4500000 0.0000000 E-Ef(ev), T = -6.4500000 0.0000000
PWCOND : 36.19s CPU time, 36.50s wall time PWCOND : 35.21s CPU time, 35.80s wall time
init : 1.61s CPU init : 1.59s CPU
poten : 0.15s CPU ( 2 calls, 0.075 s avg) poten : 0.14s CPU ( 2 calls, 0.070 s avg)
local : 12.25s CPU local : 12.40s CPU
scatter_forw : 21.00s CPU ( 36 calls, 0.583 s avg) scatter_forw : 19.90s CPU ( 36 calls, 0.553 s avg)
compbs : 1.10s CPU ( 18 calls, 0.061 s avg) compbs : 1.13s CPU ( 18 calls, 0.063 s avg)
compbs_2 : 0.94s CPU ( 18 calls, 0.052 s avg) compbs_2 : 0.97s CPU ( 18 calls, 0.054 s avg)

119
examples/example12/reference/AlwireH.scf.out
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@ -1,6 +1,6 @@
Program PWSCF v.3.2 starts ... Program PWSCF v.3.2cvs starts ...
Today is 8Nov2006 at 3: 7:31 Today is 27Jul2007 at 3:16: 7
Ultrasoft (Vanderbilt) Pseudopotentials Ultrasoft (Vanderbilt) Pseudopotentials
@ -15,12 +15,15 @@
unit-cell volume = 3240.0000 (a.u.)^3 unit-cell volume = 3240.0000 (a.u.)^3
number of atoms/cell = 6 number of atoms/cell = 6
number of atomic types = 2 number of atomic types = 2
number of electrons = 16.00
number of Kohn-Sham states= 12
kinetic-energy cutoff = 25.0000 Ry kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 150.0000 Ry charge density cutoff = 150.0000 Ry
convergence threshold = 1.0E-08 convergence threshold = 1.0E-08
beta = 0.7000 mixing beta = 0.7000
number of iterations used = 8 plain mixing number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100) Exchange-correlation = SLA PZ NOGX NOGC (1100)
celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 1.875000 celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 1.875000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
@ -35,11 +38,15 @@
b(3) = ( 0.000000 0.000000 0.533333 ) b(3) = ( 0.000000 0.000000 0.533333 )
PSEUDO 1 is Al zval = 3.0 lmax= 1 lloc= 0 PseudoPot. # 1 for Al read from file Al.vbc.UPF
(in numerical form: 171 grid points, xmin = 0.00, dx = 0.0000) Pseudo is Norm-conserving, Zval = 3.0
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
PSEUDO 2 is H zval = 1.0 lmax=-1 lloc= 0 PseudoPot. # 2 for H read from file H.vbc.UPF
(in numerical form: 131 grid points, xmin = 0.00, dx = 0.0000) Pseudo is Norm-conserving, Zval = 1.0
Using radial grid of 131 points, 0 beta functions with:
atomic species valence mass pseudopotential atomic species valence mass pseudopotential
Al 3.00 26.98000 Al( 1.00) Al 3.00 26.98000 Al( 1.00)
@ -65,8 +72,17 @@
G cutoff = 547.1344 ( 100451 G-vectors) FFT grid: ( 48, 48, 90) G cutoff = 547.1344 ( 100451 G-vectors) FFT grid: ( 48, 48, 90)
G cutoff = 364.7563 ( 54695 G-vectors) smooth grid: ( 40, 40, 72) G cutoff = 364.7563 ( 54695 G-vectors) smooth grid: ( 40, 40, 72)
nbndx = 48 nbnd = 12 natomwfc = 46 npwx = 6846 Largest allocated arrays est. size (Mb) dimensions
nelec = 16.00 nkb = 20 ngl = 5266 Kohn-Sham Wavefunctions 1.25 Mb ( 6846, 12)
NL pseudopotentials 2.09 Mb ( 6846, 20)
Each V/rho on FFT grid 3.16 Mb ( 207360)
Each G-vector array 0.77 Mb ( 100451)
G-vector shells 0.04 Mb ( 5266)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 5.01 Mb ( 6846, 48)
Each subspace H/S matrix 0.04 Mb ( 48, 48)
Each <psi_i|beta_j> matrix 0.00 Mb ( 20, 12)
Arrays for rho mixing 25.31 Mb ( 207360, 8)
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
Check: negative starting charge= -0.005986 Check: negative starting charge= -0.005986
@ -74,9 +90,11 @@
starting charge 15.98969, renormalised to 16.00000 starting charge 15.98969, renormalised to 16.00000
negative rho (up, down): 0.599E-02 0.000E+00 negative rho (up, down): 0.599E-02 0.000E+00
Starting wfc are atomic Starting wfc are 46 atomic wfcs
total cpu time spent up to now is 2.80 secs total cpu time spent up to now is 2.65 secs
per-process dynamical memory: 32.4 Mb
Self-consistent Calculation Self-consistent Calculation
@ -86,7 +104,7 @@
negative rho (up, down): 0.153E-03 0.000E+00 negative rho (up, down): 0.153E-03 0.000E+00
total cpu time spent up to now is 5.06 secs total cpu time spent up to now is 4.98 secs
total energy = -21.20066495 Ry total energy = -21.20066495 Ry
Harris-Foulkes estimate = -21.39621647 Ry Harris-Foulkes estimate = -21.39621647 Ry
@ -98,7 +116,7 @@
negative rho (up, down): 0.419E-06 0.000E+00 negative rho (up, down): 0.419E-06 0.000E+00
total cpu time spent up to now is 7.20 secs total cpu time spent up to now is 7.16 secs
total energy = -21.04759552 Ry total energy = -21.04759552 Ry
Harris-Foulkes estimate = -21.51194365 Ry Harris-Foulkes estimate = -21.51194365 Ry
@ -118,7 +136,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 2.26E-03, avg # of iterations = 3.0 ethr = 2.26E-03, avg # of iterations = 3.0
total cpu time spent up to now is 11.33 secs total cpu time spent up to now is 11.31 secs
total energy = -21.30235989 Ry total energy = -21.30235989 Ry
Harris-Foulkes estimate = -21.30856092 Ry Harris-Foulkes estimate = -21.30856092 Ry
@ -128,7 +146,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.87E-04, avg # of iterations = 2.0 ethr = 1.87E-04, avg # of iterations = 2.0
total cpu time spent up to now is 13.20 secs total cpu time spent up to now is 13.11 secs
total energy = -21.30531831 Ry total energy = -21.30531831 Ry
Harris-Foulkes estimate = -21.30585042 Ry Harris-Foulkes estimate = -21.30585042 Ry
@ -138,7 +156,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 9.20E-06, avg # of iterations = 3.0 ethr = 9.20E-06, avg # of iterations = 3.0
total cpu time spent up to now is 15.69 secs total cpu time spent up to now is 15.63 secs
total energy = -21.30588737 Ry total energy = -21.30588737 Ry
Harris-Foulkes estimate = -21.30604751 Ry Harris-Foulkes estimate = -21.30604751 Ry
@ -148,7 +166,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 4.85E-06, avg # of iterations = 1.0 ethr = 4.85E-06, avg # of iterations = 1.0
total cpu time spent up to now is 17.50 secs total cpu time spent up to now is 17.46 secs
total energy = -21.30590854 Ry total energy = -21.30590854 Ry
Harris-Foulkes estimate = -21.30593570 Ry Harris-Foulkes estimate = -21.30593570 Ry
@ -158,7 +176,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 5.16E-07, avg # of iterations = 3.0 ethr = 5.16E-07, avg # of iterations = 3.0
total cpu time spent up to now is 19.62 secs total cpu time spent up to now is 19.61 secs
total energy = -21.30592870 Ry total energy = -21.30592870 Ry
Harris-Foulkes estimate = -21.30592983 Ry Harris-Foulkes estimate = -21.30592983 Ry
@ -168,7 +186,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 3.05E-08, avg # of iterations = 2.0 ethr = 3.05E-08, avg # of iterations = 2.0
total cpu time spent up to now is 21.74 secs total cpu time spent up to now is 21.72 secs
total energy = -21.30592947 Ry total energy = -21.30592947 Ry
Harris-Foulkes estimate = -21.30592960 Ry Harris-Foulkes estimate = -21.30592960 Ry
@ -188,7 +206,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 3.33E-10, avg # of iterations = 1.0 ethr = 3.33E-10, avg # of iterations = 1.0
total cpu time spent up to now is 25.51 secs total cpu time spent up to now is 25.49 secs
End of self-consistent calculation End of self-consistent calculation
@ -215,44 +233,45 @@
Writing output data file alh.save Writing output data file alh.save
PWSCF : 25.68s CPU time, 27.74s wall time PWSCF : 25.63s CPU time, 33.96s wall time
init_run : 2.80s CPU init_run : 2.65s CPU
electrons : 22.71s CPU electrons : 22.84s CPU
electrons : 22.71s CPU electrons : 22.84s CPU
c_bands : 13.74s CPU ( 11 calls, 1.249 s avg) c_bands : 13.75s CPU ( 11 calls, 1.250 s avg)
sum_band : 4.43s CPU ( 11 calls, 0.403 s avg) sum_band : 4.62s CPU ( 11 calls, 0.420 s avg)
v_of_rho : 1.36s CPU ( 12 calls, 0.113 s avg) v_of_rho : 1.33s CPU ( 12 calls, 0.111 s avg)
v_h : 0.89s CPU ( 12 calls, 0.074 s avg) v_h : 0.84s CPU ( 12 calls, 0.070 s avg)
v_xc : 0.47s CPU ( 12 calls, 0.039 s avg) v_xc : 0.49s CPU ( 12 calls, 0.041 s avg)
mix_rho : 0.45s CPU ( 11 calls, 0.041 s avg) mix_rho : 0.46s CPU ( 11 calls, 0.042 s avg)
c_bands : 13.74s CPU ( 11 calls, 1.249 s avg) c_bands : 13.75s CPU ( 11 calls, 1.250 s avg)
init_us_2 : 0.17s CPU ( 23 calls, 0.007 s avg) init_us_2 : 0.16s CPU ( 23 calls, 0.007 s avg)
cegterg : 13.61s CPU ( 11 calls, 1.237 s avg) cegterg : 13.58s CPU ( 11 calls, 1.235 s avg)
sum_band : 4.43s CPU ( 11 calls, 0.403 s avg) sum_band : 4.62s CPU ( 11 calls, 0.420 s avg)
wfcrot : 1.80s CPU wfcrot : 1.69s CPU
cegterg : 13.61s CPU ( 11 calls, 1.237 s avg) cegterg : 13.58s CPU ( 11 calls, 1.235 s avg)
h_psi : 14.31s CPU ( 37 calls, 0.387 s avg) h_psi : 14.16s CPU ( 37 calls, 0.383 s avg)
g_psi : 0.10s CPU ( 25 calls, 0.004 s avg) g_psi : 0.10s CPU ( 25 calls, 0.004 s avg)
diaghg : 0.02s CPU ( 36 calls, 0.001 s avg) overlap : 0.28s CPU ( 25 calls, 0.011 s avg)
update : 0.26s CPU ( 25 calls, 0.010 s avg) diaghg : 0.07s CPU ( 36 calls, 0.002 s avg)
last : 0.10s CPU ( 11 calls, 0.009 s avg) update : 0.33s CPU ( 25 calls, 0.013 s avg)
last : 0.11s CPU ( 11 calls, 0.010 s avg)
h_psi : 14.31s CPU ( 37 calls, 0.387 s avg) h_psi : 14.16s CPU ( 37 calls, 0.383 s avg)
init : 0.07s CPU ( 37 calls, 0.002 s avg) init : 0.10s CPU ( 37 calls, 0.003 s avg)
firstfft : 6.39s CPU ( 379 calls, 0.017 s avg) firstfft : 6.21s CPU ( 379 calls, 0.016 s avg)
secondfft : 6.37s CPU ( 379 calls, 0.017 s avg) secondfft : 6.27s CPU ( 379 calls, 0.017 s avg)
add_vuspsi : 0.28s CPU ( 37 calls, 0.008 s avg) add_vuspsi : 0.27s CPU ( 37 calls, 0.007 s avg)
General routines General routines
ccalbec : 0.20s CPU ( 37 calls, 0.005 s avg) ccalbec : 0.24s CPU ( 37 calls, 0.006 s avg)
cft3 : 3.10s CPU ( 59 calls, 0.053 s avg) cft3 : 3.00s CPU ( 59 calls, 0.051 s avg)
cft3s : 14.32s CPU ( 913 calls, 0.016 s avg) cft3s : 14.19s CPU ( 913 calls, 0.016 s avg)
interpolate : 2.06s CPU ( 23 calls, 0.090 s avg) interpolate : 1.99s CPU ( 23 calls, 0.087 s avg)
davcio : 0.00s CPU ( 12 calls, 0.000 s avg) davcio : 0.00s CPU ( 11 calls, 0.000 s avg)

191
examples/example12/reference/al.cond.out
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@ -1,9 +1,6 @@
Program POST-PROC v.3.2 starts ... Program POST-PROC v.3.2cvs starts ...
Today is 8Nov2006 at 3: 6: 0 Today is 27Jul2007 at 3:14:39
nbndx = 7 nbnd = 7 natomwfc = 18 npwx = 212
nelec = 6.00 nkb = 8 ngl = 155
===== INPUT FILE containing the left lead ===== ===== INPUT FILE containing the left lead =====
@ -118,116 +115,116 @@
Nchannels of the left tip = 5 Nchannels of the left tip = 5
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.2448763 0.0000000 10.0000000 -0.2448761 0.0000000 10.0000000
-0.2448763 0.0000000 10.0000000 -0.2448761 0.0000000 10.0000000
-0.2591324 0.0000000 10.0000000 -0.2591323 0.0000000 10.0000000
0.3045712 0.0000000 10.0000000 0.3045716 0.0000000 10.0000000
-0.4299710 0.0000000 10.0000000 -0.4299709 0.0000000 10.0000000
Nchannels of the left tip = 5 Nchannels of the left tip = 5
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.2068657 0.0000000 9.6000000 0.2068663 0.0000000 9.6000000
-0.2801912 0.0000000 9.6000000 -0.2801910 0.0000000 9.6000000
-0.2801912 0.0000000 9.6000000 -0.2801910 0.0000000 9.6000000
-0.2908063 0.0000000 9.6000000 -0.2908061 0.0000000 9.6000000
-0.4455664 0.0000000 9.6000000 -0.4455663 0.0000000 9.6000000
Nchannels of the left tip = 4 Nchannels of the left tip = 4
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.3172201 0.0000000 9.2000000 -0.3172199 0.0000000 9.2000000
-0.3172223 0.0000000 9.2000000 -0.3172221 0.0000000 9.2000000
-0.3234912 0.0000000 9.2000000 -0.3234911 0.0000000 9.2000000
-0.4612795 0.0000000 9.2000000 -0.4612794 0.0000000 9.2000000
Nchannels of the left tip = 4 Nchannels of the left tip = 4
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.3563144 0.0000000 8.8000000 -0.3563142 0.0000000 8.8000000
-0.3563168 0.0000000 8.8000000 -0.3563166 0.0000000 8.8000000
-0.3574574 0.0000000 8.8000000 -0.3574572 0.0000000 8.8000000
-0.4771164 0.0000000 8.8000000 -0.4771163 0.0000000 8.8000000
Nchannels of the left tip = 4 Nchannels of the left tip = 4
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.3930060 0.0000000 8.4000000 -0.3930058 0.0000000 8.4000000
-0.3979139 0.0000000 8.4000000 -0.3979137 0.0000000 8.4000000
-0.3979165 0.0000000 8.4000000 -0.3979163 0.0000000 8.4000000
-0.4930831 0.0000000 8.4000000 -0.4930830 0.0000000 8.4000000
Nchannels of the left tip = 4 Nchannels of the left tip = 4
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.4305002 0.0000000 8.0000000 -0.4305000 0.0000000 8.0000000
-0.4426123 0.0000000 8.0000000 -0.4426121 0.0000000 8.0000000
-0.4426152 0.0000000 8.0000000 -0.4426149 0.0000000 8.0000000
0.4908145 0.0000000 8.0000000 0.4908146 0.0000000 8.0000000
Nchannels of the left tip = 4 Nchannels of the left tip = 4
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.4704068 0.0000000 7.6000000 -0.4704066 0.0000000 7.6000000
0.4745706 0.0000000 7.6000000 0.4745707 0.0000000 7.6000000
-0.4912577 0.0000000 7.6000000 -0.4912574 0.0000000 7.6000000
-0.4912609 0.0000000 7.6000000 -0.4912606 0.0000000 7.6000000
Nchannels of the left tip = 4 Nchannels of the left tip = 4
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.4548664 0.0000000 7.2000000 0.4548667 0.0000000 7.2000000
0.4548700 0.0000000 7.2000000 0.4548703 0.0000000 7.2000000
0.4581793 0.0000000 7.2000000 0.4581793 0.0000000 7.2000000
0.4866383 0.0000000 7.2000000 0.4866386 0.0000000 7.2000000
Nchannels of the left tip = 4 Nchannels of the left tip = 4
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.3935822 0.0000000 6.8000000 0.3935825 0.0000000 6.8000000
0.3935822 0.0000000 6.8000000 0.3935825 0.0000000 6.8000000
0.4397008 0.0000000 6.8000000 0.4397010 0.0000000 6.8000000
0.4416344 0.0000000 6.8000000 0.4416344 0.0000000 6.8000000
Nchannels of the left tip = 4 Nchannels of the left tip = 4
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.3206432 0.0000000 6.4000000 0.3206436 0.0000000 6.4000000
0.3206486 0.0000000 6.4000000 0.3206490 0.0000000 6.4000000
0.3873040 0.0000000 6.4000000 0.3873042 0.0000000 6.4000000
0.4249297 0.0000000 6.4000000 0.4249298 0.0000000 6.4000000
Nchannels of the left tip = 4 Nchannels of the left tip = 4
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.2249459 0.0000000 6.0000000 0.2249465 0.0000000 6.0000000
0.2249537 0.0000000 6.0000000 0.2249543 0.0000000 6.0000000
0.3267994 0.0000000 6.0000000 0.3267998 0.0000000 6.0000000
0.4080587 0.0000000 6.0000000 0.4080588 0.0000000 6.0000000
Nchannels of the left tip = 2 Nchannels of the left tip = 2
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.2523884 0.0000000 5.6000000 0.2523888 0.0000000 5.6000000
0.3910145 0.0000000 5.6000000 0.3910146 0.0000000 5.6000000
Nchannels of the left tip = 2 Nchannels of the left tip = 2
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.1438620 0.0000000 5.2000000 0.1438627 0.0000000 5.2000000
0.3737897 0.0000000 5.2000000 0.3737898 0.0000000 5.2000000
Nchannels of the left tip = 1 Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.3563767 0.0000000 4.8000000 0.3563768 0.0000000 4.8000000
Nchannels of the left tip = 1 Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.3387671 0.0000000 4.4000000 0.3387672 0.0000000 4.4000000
Nchannels of the left tip = 1 Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.3209516 0.0000000 4.0000000 0.3209517 0.0000000 4.0000000
Nchannels of the left tip = 1 Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.3029203 0.0000000 3.6000000 0.3029204 0.0000000 3.6000000
Nchannels of the left tip = 1 Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.2846620 0.0000000 3.2000000 0.2846621 0.0000000 3.2000000
Nchannels of the left tip = 1 Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.2661641 0.0000000 2.8000000 0.2661642 0.0000000 2.8000000
Nchannels of the left tip = 1 Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
@ -235,43 +232,43 @@
Nchannels of the left tip = 1 Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.2283884 0.0000000 2.0000000 0.2283885 0.0000000 2.0000000
Nchannels of the left tip = 1 Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.2090724 0.0000000 1.6000000 0.2090725 0.0000000 1.6000000
Nchannels of the left tip = 1 Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.1894377 0.0000000 1.2000000 0.1894378 0.0000000 1.2000000
Nchannels of the left tip = 1 Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.1694491 0.0000000 0.8000000 0.1694492 0.0000000 0.8000000
Nchannels of the left tip = 1 Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.1490570 0.0000000 0.4000000 0.1490571 0.0000000 0.4000000
Nchannels of the left tip = 1 Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.1281857 0.0000000 0.0000000 0.1281858 0.0000000 0.0000000
Nchannels of the left tip = 1 Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.1067058 0.0000000 -0.4000000 0.1067059 0.0000000 -0.4000000
Nchannels of the left tip = 1 Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.0843615 0.0000000 -0.8000000 0.0843616 0.0000000 -0.8000000
Nchannels of the left tip = 1 Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.0605157 0.0000000 -1.2000000 0.0605158 0.0000000 -1.2000000
Nchannels of the left tip = 1 Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.0326189 0.0000000 -1.6000000 0.0326191 0.0000000 -1.6000000
Nchannels of the left tip = 0 Nchannels of the left tip = 0
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
@ -284,91 +281,91 @@
Nchannels of the left tip = 1 Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.0152918 0.0000000 -3.2000000 -0.0152915 0.0000000 -3.2000000
Nchannels of the left tip = 1 Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.0521138 0.0000000 -3.6000000 -0.0521136 0.0000000 -3.6000000
Nchannels of the left tip = 1 Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.0801163 0.0000000 -4.0000000 -0.0801162 0.0000000 -4.0000000
Nchannels of the left tip = 1 Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.1069163 0.0000000 -4.4000000 -0.1069162 0.0000000 -4.4000000
Nchannels of the left tip = 1 Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.1336208 0.0000000 -4.8000000 -0.1336206 0.0000000 -4.8000000
Nchannels of the left tip = 1 Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.1606393 0.0000000 -5.2000000 -0.1606392 0.0000000 -5.2000000
Nchannels of the left tip = 1 Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.1881938 0.0000000 -5.6000000 -0.1881937 0.0000000 -5.6000000
Nchannels of the left tip = 1 Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.2164420 0.0000000 -6.0000000 -0.2164418 0.0000000 -6.0000000
Nchannels of the left tip = 1 Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.2455212 0.0000000 -6.4000000 -0.2455211 0.0000000 -6.4000000
Nchannels of the left tip = 1 Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.2755694 0.0000000 -6.8000000 -0.2755692 0.0000000 -6.8000000
Nchannels of the left tip = 1 Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.3067377 0.0000000 -7.2000000 -0.3067376 0.0000000 -7.2000000
Nchannels of the left tip = 1 Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.3392024 0.0000000 -7.6000000 -0.3392022 0.0000000 -7.6000000
Nchannels of the left tip = 1 Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.3731775 0.0000000 -8.0000000 -0.3731773 0.0000000 -8.0000000
Nchannels of the left tip = 1 Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.4089330 0.0000000 -8.4000000 -0.4089328 0.0000000 -8.4000000
Nchannels of the left tip = 1 Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.4468214 0.0000000 -8.8000000 -0.4468212 0.0000000 -8.8000000
Nchannels of the left tip = 1 Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.4873211 0.0000000 -9.2000000 -0.4873209 0.0000000 -9.2000000
Nchannels of the left tip = 1 Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.4688873 0.0000000 -9.6000000 0.4688876 0.0000000 -9.6000000
Nchannels of the left tip = 1 Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.4207733 0.0000000 -10.0000000 0.4207736 0.0000000 -10.0000000
Nchannels of the left tip = 1 Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.3666360 0.0000000 -10.4000000 0.3666363 0.0000000 -10.4000000
Nchannels of the left tip = 1 Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.3032636 0.0000000 -10.8000000 0.3032639 0.0000000 -10.8000000
Nchannels of the left tip = 1 Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.2229113 0.0000000 -11.2000000 0.2229118 0.0000000 -11.2000000
Nchannels of the left tip = 1 Nchannels of the left tip = 1
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.0870798 0.0000000 -11.6000000 0.0870810 0.0000000 -11.6000000
Nchannels of the left tip = 0 Nchannels of the left tip = 0
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
@ -385,14 +382,14 @@
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
PWCOND : 10.02s CPU time, 10.07s wall time PWCOND : 7.23s CPU time, 7.32s wall time
init : 0.30s CPU init : 0.31s CPU
poten : 0.00s CPU poten : 0.01s CPU
local : 0.05s CPU local : 0.05s CPU
scatter_forw : 8.59s CPU ( 60 calls, 0.143 s avg) scatter_forw : 5.71s CPU ( 60 calls, 0.095 s avg)
compbs : 1.06s CPU ( 60 calls, 0.018 s avg) compbs : 1.14s CPU ( 60 calls, 0.019 s avg)
compbs_2 : 0.96s CPU ( 60 calls, 0.016 s avg) compbs_2 : 1.00s CPU ( 60 calls, 0.017 s avg)

112
examples/example12/reference/al.scf.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.2 starts ... Program PWSCF v.3.2cvs starts ...
Today is 8Nov2006 at 3: 5:59 Today is 27Jul2007 at 3:14:37
Ultrasoft (Vanderbilt) Pseudopotentials Ultrasoft (Vanderbilt) Pseudopotentials
@ -16,12 +16,15 @@
unit-cell volume = 210.5121 (a.u.)^3 unit-cell volume = 210.5121 (a.u.)^3
number of atoms/cell = 2 number of atoms/cell = 2
number of atomic types = 1 number of atomic types = 1
number of electrons = 6.00
number of Kohn-Sham states= 7
kinetic-energy cutoff = 15.0000 Ry kinetic-energy cutoff = 15.0000 Ry
charge density cutoff = 60.0000 Ry charge density cutoff = 60.0000 Ry
convergence threshold = 1.0E-08 convergence threshold = 1.0E-08
beta = 0.7000 mixing beta = 0.7000
number of iterations used = 8 plain mixing number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100) Exchange-correlation = SLA PZ NOGX NOGC (1100)
celldm(1)= 5.300000 celldm(2)= 0.000000 celldm(3)= 1.414000 celldm(1)= 5.300000 celldm(2)= 0.000000 celldm(3)= 1.414000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
@ -36,8 +39,11 @@
b(3) = ( 0.000000 0.000000 0.707214 ) b(3) = ( 0.000000 0.000000 0.707214 )
PSEUDO 1 is Al zval = 3.0 lmax= 1 lloc= 0 PseudoPot. # 1 for Al read from file Al.vbc.UPF
(in numerical form: 171 grid points, xmin = 0.00, dx = 0.0000) Pseudo is Norm-conserving, Zval = 3.0
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential atomic species valence mass pseudopotential
Al 3.00 26.98000 Al( 1.00) Al 3.00 26.98000 Al( 1.00)
@ -62,15 +68,26 @@
G cutoff = 42.6917 ( 1675 G-vectors) FFT grid: ( 15, 15, 20) G cutoff = 42.6917 ( 1675 G-vectors) FFT grid: ( 15, 15, 20)
nbndx = 28 nbnd = 7 natomwfc = 18 npwx = 212 Largest allocated arrays est. size (Mb) dimensions
nelec = 6.00 nkb = 8 ngl = 155 Kohn-Sham Wavefunctions 0.02 Mb ( 212, 7)
NL pseudopotentials 0.03 Mb ( 212, 8)
Each V/rho on FFT grid 0.07 Mb ( 4500)
Each G-vector array 0.01 Mb ( 1675)
G-vector shells 0.00 Mb ( 155)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.09 Mb ( 212, 28)
Each subspace H/S matrix 0.01 Mb ( 28, 28)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 7)
Arrays for rho mixing 0.55 Mb ( 4500, 8)
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
starting charge 5.99589, renormalised to 6.00000 starting charge 5.99589, renormalised to 6.00000
Starting wfc are atomic Starting wfc are 18 atomic wfcs
total cpu time spent up to now is 0.13 secs total cpu time spent up to now is 0.14 secs
per-process dynamical memory: 2.5 Mb
Self-consistent Calculation Self-consistent Calculation
@ -82,39 +99,39 @@
Diagonalizing with lowered threshold Diagonalizing with lowered threshold
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.94E-03, avg # of iterations = 1.0 ethr = 1.94E-04, avg # of iterations = 1.2
total cpu time spent up to now is 0.35 secs total cpu time spent up to now is 0.36 secs
total energy = -8.38840736 Ry total energy = -8.38841003 Ry
Harris-Foulkes estimate = -8.38931851 Ry Harris-Foulkes estimate = -8.38932074 Ry
estimated scf accuracy < 0.01168383 Ry estimated scf accuracy < 0.01168532 Ry
iteration # 2 ecut= 15.00 Ry beta=0.70 iteration # 2 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.95E-04, avg # of iterations = 1.0 ethr = 1.95E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.46 secs total cpu time spent up to now is 0.47 secs
total energy = -8.38842002 Ry total energy = -8.38842002 Ry
Harris-Foulkes estimate = -8.38847943 Ry Harris-Foulkes estimate = -8.38847961 Ry
estimated scf accuracy < 0.00092456 Ry estimated scf accuracy < 0.00092427 Ry
iteration # 3 ecut= 15.00 Ry beta=0.70 iteration # 3 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.54E-05, avg # of iterations = 1.0 ethr = 1.54E-05, avg # of iterations = 1.0
total cpu time spent up to now is 0.55 secs total cpu time spent up to now is 0.57 secs
total energy = -8.38842760 Ry total energy = -8.38842760 Ry
Harris-Foulkes estimate = -8.38842749 Ry Harris-Foulkes estimate = -8.38842749 Ry
estimated scf accuracy < 0.00000063 Ry estimated scf accuracy < 0.00000064 Ry
iteration # 4 ecut= 15.00 Ry beta=0.70 iteration # 4 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.05E-08, avg # of iterations = 2.8 ethr = 1.06E-08, avg # of iterations = 2.8
total cpu time spent up to now is 0.68 secs total cpu time spent up to now is 0.70 secs
End of self-consistent calculation End of self-consistent calculation
@ -128,7 +145,7 @@
k = 0.1250 0.3750 0.0884 ( 208 PWs) bands (ev): k = 0.1250 0.3750 0.0884 ( 208 PWs) bands (ev):
-0.1040 4.3944 6.5704 10.8409 11.1542 13.3453 15.2691 -0.1040 4.3944 6.5704 10.8409 11.1543 13.3454 15.2691
k = 0.1250 0.3750 0.2652 ( 208 PWs) bands (ev): k = 0.1250 0.3750 0.2652 ( 208 PWs) bands (ev):
@ -146,13 +163,13 @@
! total energy = -8.38842784 Ry ! total energy = -8.38842784 Ry
Harris-Foulkes estimate = -8.38842784 Ry Harris-Foulkes estimate = -8.38842784 Ry
estimated scf accuracy < 8.0E-09 Ry estimated scf accuracy < 8.1E-09 Ry
The total energy is the sum of the following terms: The total energy is the sum of the following terms:
one-electron contribution = 5.87413730 Ry one-electron contribution = 5.87413732 Ry
hartree contribution = 0.01967351 Ry hartree contribution = 0.01967350 Ry
xc contribution = -3.27124825 Ry xc contribution = -3.27124826 Ry
ewald contribution = -11.01107640 Ry ewald contribution = -11.01107640 Ry
smearing contrib. (-TS) = 0.00008601 Ry smearing contrib. (-TS) = 0.00008601 Ry
@ -160,43 +177,44 @@
Writing output data file al.save Writing output data file al.save
PWSCF : 0.73s CPU time, 0.81s wall time PWSCF : 0.72s CPU time, 2.03s wall time
init_run : 0.12s CPU init_run : 0.14s CPU
electrons : 0.55s CPU electrons : 0.56s CPU
electrons : 0.55s CPU electrons : 0.56s CPU
c_bands : 0.42s CPU ( 5 calls, 0.084 s avg) c_bands : 0.44s CPU ( 5 calls, 0.088 s avg)
sum_band : 0.10s CPU ( 5 calls, 0.020 s avg) sum_band : 0.10s CPU ( 5 calls, 0.020 s avg)
v_of_rho : 0.02s CPU ( 5 calls, 0.004 s avg) v_of_rho : 0.01s CPU ( 5 calls, 0.002 s avg)
v_h : 0.01s CPU ( 5 calls, 0.002 s avg) v_h : 0.00s CPU ( 5 calls, 0.000 s avg)
v_xc : 0.01s CPU ( 5 calls, 0.002 s avg) v_xc : 0.01s CPU ( 5 calls, 0.002 s avg)
mix_rho : 0.00s CPU ( 5 calls, 0.000 s avg) mix_rho : 0.00s CPU ( 5 calls, 0.000 s avg)
c_bands : 0.42s CPU ( 5 calls, 0.084 s avg) c_bands : 0.44s CPU ( 5 calls, 0.088 s avg)
init_us_2 : 0.00s CPU ( 66 calls, 0.000 s avg) init_us_2 : 0.01s CPU ( 66 calls, 0.000 s avg)
cegterg : 0.42s CPU ( 30 calls, 0.014 s avg) cegterg : 0.42s CPU ( 30 calls, 0.014 s avg)
sum_band : 0.10s CPU ( 5 calls, 0.020 s avg) sum_band : 0.10s CPU ( 5 calls, 0.020 s avg)
wfcrot : 0.08s CPU ( 6 calls, 0.013 s avg) wfcrot : 0.09s CPU ( 6 calls, 0.015 s avg)
cegterg : 0.42s CPU ( 30 calls, 0.014 s avg) cegterg : 0.42s CPU ( 30 calls, 0.014 s avg)
h_psi : 0.45s CPU ( 83 calls, 0.005 s avg) h_psi : 0.45s CPU ( 84 calls, 0.005 s avg)
g_psi : 0.01s CPU ( 47 calls, 0.000 s avg) g_psi : 0.00s CPU ( 48 calls, 0.000 s avg)
diaghg : 0.02s CPU ( 71 calls, 0.000 s avg) overlap : 0.01s CPU ( 48 calls, 0.000 s avg)
update : 0.00s CPU ( 47 calls, 0.000 s avg) diaghg : 0.04s CPU ( 72 calls, 0.001 s avg)
update : 0.00s CPU ( 48 calls, 0.000 s avg)
last : 0.00s CPU ( 30 calls, 0.000 s avg) last : 0.00s CPU ( 30 calls, 0.000 s avg)
h_psi : 0.45s CPU ( 83 calls, 0.005 s avg) h_psi : 0.45s CPU ( 84 calls, 0.005 s avg)
init : 0.00s CPU ( 83 calls, 0.000 s avg) init : 0.00s CPU ( 84 calls, 0.000 s avg)
firstfft : 0.17s CPU ( 574 calls, 0.000 s avg) firstfft : 0.18s CPU ( 575 calls, 0.000 s avg)
secondfft : 0.23s CPU ( 574 calls, 0.000 s avg) secondfft : 0.21s CPU ( 575 calls, 0.000 s avg)
add_vuspsi : 0.02s CPU ( 83 calls, 0.000 s avg) add_vuspsi : 0.02s CPU ( 84 calls, 0.000 s avg)
General routines General routines
ccalbec : 0.01s CPU ( 83 calls, 0.000 s avg) ccalbec : 0.02s CPU ( 84 calls, 0.000 s avg)
cft3 : 0.00s CPU ( 16 calls, 0.000 s avg) cft3 : 0.00s CPU ( 16 calls, 0.000 s avg)
cft3s : 0.46s CPU ( 1358 calls, 0.000 s avg) cft3s : 0.48s CPU ( 1360 calls, 0.000 s avg)
davcio : 0.00s CPU ( 96 calls, 0.000 s avg) davcio : 0.00s CPU ( 96 calls, 0.000 s avg)

21
examples/example12/reference/alwire.cond.out
View File

@ -1,9 +1,6 @@
Program POST-PROC v.3.2 starts ... Program POST-PROC v.3.2cvs starts ...
Today is 8Nov2006 at 3: 6:12 Today is 27Jul2007 at 3:14:51
nbndx = 6 nbnd = 6 natomwfc = 9 npwx = 654
nelec = 3.00 nkb = 4 ngl = 320
===== INPUT FILE containing the left lead ===== ===== INPUT FILE containing the left lead =====
@ -474,14 +471,14 @@
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
PWCOND : 13.89s CPU time, 13.99s wall time PWCOND : 13.00s CPU time, 13.17s wall time
init : 0.33s CPU init : 0.36s CPU
poten : 0.01s CPU poten : 0.00s CPU
local : 0.54s CPU local : 0.55s CPU
scatter_forw : 9.48s CPU ( 71 calls, 0.134 s avg) scatter_forw : 8.36s CPU ( 71 calls, 0.118 s avg)
compbs : 3.52s CPU ( 71 calls, 0.050 s avg) compbs : 3.72s CPU ( 71 calls, 0.052 s avg)
compbs_2 : 3.20s CPU ( 71 calls, 0.045 s avg) compbs_2 : 3.44s CPU ( 71 calls, 0.048 s avg)

104
examples/example12/reference/alwire.scf.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.2 starts ... Program PWSCF v.3.2cvs starts ...
Today is 8Nov2006 at 3: 6:10 Today is 27Jul2007 at 3:14:46
Ultrasoft (Vanderbilt) Pseudopotentials Ultrasoft (Vanderbilt) Pseudopotentials
@ -15,12 +15,15 @@
unit-cell volume = 648.0000 (a.u.)^3 unit-cell volume = 648.0000 (a.u.)^3
number of atoms/cell = 1 number of atoms/cell = 1
number of atomic types = 1 number of atomic types = 1
number of electrons = 3.00
number of Kohn-Sham states= 6
kinetic-energy cutoff = 15.0000 Ry kinetic-energy cutoff = 15.0000 Ry
charge density cutoff = 60.0000 Ry charge density cutoff = 60.0000 Ry
convergence threshold = 1.0E-08 convergence threshold = 1.0E-08
beta = 0.7000 mixing beta = 0.7000
number of iterations used = 8 plain mixing number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100) Exchange-correlation = SLA PZ NOGX NOGC (1100)
celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.375000 celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.375000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
@ -35,8 +38,11 @@
b(3) = ( 0.000000 0.000000 2.666667 ) b(3) = ( 0.000000 0.000000 2.666667 )
PSEUDO 1 is Al zval = 3.0 lmax= 1 lloc= 0 PseudoPot. # 1 for Al read from file Al.vbc.UPF
(in numerical form: 171 grid points, xmin = 0.00, dx = 0.0000) Pseudo is Norm-conserving, Zval = 3.0
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential atomic species valence mass pseudopotential
Al 3.00 26.98000 Al( 1.00) Al 3.00 26.98000 Al( 1.00)
@ -62,17 +68,28 @@
G cutoff = 218.8538 ( 5115 G-vectors) FFT grid: ( 30, 30, 12) G cutoff = 218.8538 ( 5115 G-vectors) FFT grid: ( 30, 30, 12)
nbndx = 24 nbnd = 6 natomwfc = 9 npwx = 654 Largest allocated arrays est. size (Mb) dimensions
nelec = 3.00 nkb = 4 ngl = 320 Kohn-Sham Wavefunctions 0.06 Mb ( 654, 6)
NL pseudopotentials 0.04 Mb ( 654, 4)
Each V/rho on FFT grid 0.16 Mb ( 10800)
Each G-vector array 0.04 Mb ( 5115)
G-vector shells 0.00 Mb ( 320)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.24 Mb ( 654, 24)
Each subspace H/S matrix 0.01 Mb ( 24, 24)
Each <psi_i|beta_j> matrix 0.00 Mb ( 4, 6)
Arrays for rho mixing 1.32 Mb ( 10800, 8)
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
starting charge 2.99794, renormalised to 3.00000 starting charge 2.99794, renormalised to 3.00000
negative rho (up, down): 0.103E-05 0.000E+00 negative rho (up, down): 0.103E-05 0.000E+00
Starting wfc are atomic Starting wfc are 9 atomic wfcs
total cpu time spent up to now is 0.23 secs total cpu time spent up to now is 0.24 secs
per-process dynamical memory: 3.6 Mb
Self-consistent Calculation Self-consistent Calculation
@ -80,7 +97,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.1 ethr = 1.00E-02, avg # of iterations = 2.1
total cpu time spent up to now is 0.56 secs total cpu time spent up to now is 0.57 secs
total energy = -4.01104005 Ry total energy = -4.01104005 Ry
Harris-Foulkes estimate = -4.02965232 Ry Harris-Foulkes estimate = -4.02965232 Ry
@ -90,7 +107,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.41E-03, avg # of iterations = 1.5 ethr = 1.41E-03, avg # of iterations = 1.5
total cpu time spent up to now is 0.81 secs total cpu time spent up to now is 0.86 secs
total energy = -4.01625166 Ry total energy = -4.01625166 Ry
Harris-Foulkes estimate = -4.01629049 Ry Harris-Foulkes estimate = -4.01629049 Ry
@ -100,7 +117,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.99E-05, avg # of iterations = 2.5 ethr = 1.99E-05, avg # of iterations = 2.5
total cpu time spent up to now is 1.14 secs total cpu time spent up to now is 1.19 secs
total energy = -4.01634879 Ry total energy = -4.01634879 Ry
Harris-Foulkes estimate = -4.01634797 Ry Harris-Foulkes estimate = -4.01634797 Ry
@ -110,7 +127,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.63E-06, avg # of iterations = 1.4 ethr = 1.63E-06, avg # of iterations = 1.4
total cpu time spent up to now is 1.40 secs total cpu time spent up to now is 1.46 secs
total energy = -4.01635019 Ry total energy = -4.01635019 Ry
Harris-Foulkes estimate = -4.01635028 Ry Harris-Foulkes estimate = -4.01635028 Ry
@ -120,7 +137,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 7.44E-09, avg # of iterations = 2.0 ethr = 7.44E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.69 secs total cpu time spent up to now is 1.76 secs
total energy = -4.01635028 Ry total energy = -4.01635028 Ry
Harris-Foulkes estimate = -4.01635028 Ry Harris-Foulkes estimate = -4.01635028 Ry
@ -130,7 +147,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 3.45E-10, avg # of iterations = 1.4 ethr = 3.45E-10, avg # of iterations = 1.4
total cpu time spent up to now is 1.94 secs total cpu time spent up to now is 2.02 secs
End of self-consistent calculation End of self-consistent calculation
@ -184,43 +201,44 @@
Writing output data file alw.save Writing output data file alw.save
PWSCF : 1.99s CPU time, 2.32s wall time PWSCF : 2.04s CPU time, 4.43s wall time
init_run : 0.23s CPU init_run : 0.23s CPU
electrons : 1.71s CPU electrons : 1.78s CPU
electrons : 1.71s CPU electrons : 1.78s CPU
c_bands : 1.34s CPU ( 6 calls, 0.223 s avg) c_bands : 1.41s CPU ( 6 calls, 0.235 s avg)
sum_band : 0.29s CPU ( 6 calls, 0.048 s avg) sum_band : 0.31s CPU ( 6 calls, 0.052 s avg)
v_of_rho : 0.03s CPU ( 7 calls, 0.004 s avg) v_of_rho : 0.03s CPU ( 7 calls, 0.004 s avg)
v_h : 0.00s CPU ( 7 calls, 0.000 s avg) v_h : 0.01s CPU ( 7 calls, 0.001 s avg)
v_xc : 0.03s CPU ( 7 calls, 0.004 s avg) v_xc : 0.02s CPU ( 7 calls, 0.003 s avg)
mix_rho : 0.02s CPU ( 6 calls, 0.003 s avg) mix_rho : 0.00s CPU ( 6 calls, 0.000 s avg)
c_bands : 1.34s CPU ( 6 calls, 0.223 s avg) c_bands : 1.41s CPU ( 6 calls, 0.235 s avg)
init_us_2 : 0.04s CPU ( 104 calls, 0.000 s avg) init_us_2 : 0.06s CPU ( 104 calls, 0.001 s avg)
cegterg : 1.30s CPU ( 48 calls, 0.027 s avg) cegterg : 1.38s CPU ( 48 calls, 0.029 s avg)
sum_band : 0.29s CPU ( 6 calls, 0.048 s avg) sum_band : 0.31s CPU ( 6 calls, 0.052 s avg)
wfcrot : 0.16s CPU ( 8 calls, 0.020 s avg) wfcrot : 0.15s CPU ( 8 calls, 0.019 s avg)
cegterg : 1.30s CPU ( 48 calls, 0.027 s avg) cegterg : 1.38s CPU ( 48 calls, 0.029 s avg)
h_psi : 1.37s CPU ( 143 calls, 0.010 s avg) h_psi : 1.41s CPU ( 143 calls, 0.010 s avg)
g_psi : 0.01s CPU ( 87 calls, 0.000 s avg) g_psi : 0.00s CPU ( 87 calls, 0.000 s avg)
diaghg : 0.04s CPU ( 135 calls, 0.000 s avg) overlap : 0.01s CPU ( 87 calls, 0.000 s avg)
update : 0.01s CPU ( 87 calls, 0.000 s avg) diaghg : 0.05s CPU ( 135 calls, 0.000 s avg)
last : 0.00s CPU ( 48 calls, 0.000 s avg) update : 0.02s CPU ( 87 calls, 0.000 s avg)
last : 0.01s CPU ( 48 calls, 0.000 s avg)
h_psi : 1.37s CPU ( 143 calls, 0.010 s avg) h_psi : 1.41s CPU ( 143 calls, 0.010 s avg)
init : 0.00s CPU ( 143 calls, 0.000 s avg) init : 0.01s CPU ( 143 calls, 0.000 s avg)
firstfft : 0.66s CPU ( 741 calls, 0.001 s avg) firstfft : 0.58s CPU ( 741 calls, 0.001 s avg)
secondfft : 0.62s CPU ( 741 calls, 0.001 s avg) secondfft : 0.70s CPU ( 741 calls, 0.001 s avg)
add_vuspsi : 0.02s CPU ( 143 calls, 0.000 s avg) add_vuspsi : 0.04s CPU ( 143 calls, 0.000 s avg)
General routines General routines
ccalbec : 0.01s CPU ( 143 calls, 0.000 s avg) ccalbec : 0.03s CPU ( 143 calls, 0.000 s avg)
cft3 : 0.02s CPU ( 21 calls, 0.001 s avg) cft3 : 0.04s CPU ( 21 calls, 0.002 s avg)
cft3s : 1.40s CPU ( 1770 calls, 0.001 s avg) cft3s : 1.39s CPU ( 1770 calls, 0.001 s avg)
davcio : 0.01s CPU ( 152 calls, 0.000 s avg) davcio : 0.00s CPU ( 152 calls, 0.000 s avg)

106
examples/example12/reference/alwire1.scf.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.2 starts ... Program PWSCF v.3.2cvs starts ...
Today is 8Nov2006 at 3: 7:21 Today is 27Jul2007 at 3:15:53
Ultrasoft (Vanderbilt) Pseudopotentials Ultrasoft (Vanderbilt) Pseudopotentials
@ -15,12 +15,15 @@
unit-cell volume = 648.0000 (a.u.)^3 unit-cell volume = 648.0000 (a.u.)^3
number of atoms/cell = 1 number of atoms/cell = 1
number of atomic types = 1 number of atomic types = 1
number of electrons = 3.00
number of Kohn-Sham states= 6
kinetic-energy cutoff = 25.0000 Ry kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 150.0000 Ry charge density cutoff = 150.0000 Ry
convergence threshold = 1.0E-08 convergence threshold = 1.0E-08
beta = 0.7000 mixing beta = 0.7000
number of iterations used = 8 plain mixing number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100) Exchange-correlation = SLA PZ NOGX NOGC (1100)
celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.375000 celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.375000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
@ -35,8 +38,11 @@
b(3) = ( 0.000000 0.000000 2.666667 ) b(3) = ( 0.000000 0.000000 2.666667 )
PSEUDO 1 is Al zval = 3.0 lmax= 1 lloc= 0 PseudoPot. # 1 for Al read from file Al.vbc.UPF
(in numerical form: 171 grid points, xmin = 0.00, dx = 0.0000) Pseudo is Norm-conserving, Zval = 3.0
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential atomic species valence mass pseudopotential
Al 3.00 26.98000 Al( 1.00) Al 3.00 26.98000 Al( 1.00)
@ -67,8 +73,17 @@
G cutoff = 547.1344 ( 20077 G-vectors) FFT grid: ( 48, 48, 18) G cutoff = 547.1344 ( 20077 G-vectors) FFT grid: ( 48, 48, 18)
G cutoff = 364.7563 ( 10919 G-vectors) smooth grid: ( 40, 40, 15) G cutoff = 364.7563 ( 10919 G-vectors) smooth grid: ( 40, 40, 15)
nbndx = 24 nbnd = 6 natomwfc = 9 npwx = 1381 Largest allocated arrays est. size (Mb) dimensions
nelec = 3.00 nkb = 4 ngl = 905 Kohn-Sham Wavefunctions 0.13 Mb ( 1381, 6)
NL pseudopotentials 0.08 Mb ( 1381, 4)
Each V/rho on FFT grid 0.63 Mb ( 41472)
Each G-vector array 0.15 Mb ( 20077)
G-vector shells 0.01 Mb ( 905)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.51 Mb ( 1381, 24)
Each subspace H/S matrix 0.01 Mb ( 24, 24)
Each <psi_i|beta_j> matrix 0.00 Mb ( 4, 6)
Arrays for rho mixing 5.06 Mb ( 41472, 8)
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
Check: negative starting charge= -0.001140 Check: negative starting charge= -0.001140
@ -76,9 +91,11 @@
starting charge 2.99794, renormalised to 3.00000 starting charge 2.99794, renormalised to 3.00000
negative rho (up, down): 0.114E-02 0.000E+00 negative rho (up, down): 0.114E-02 0.000E+00
Starting wfc are atomic Starting wfc are 9 atomic wfcs
total cpu time spent up to now is 0.78 secs total cpu time spent up to now is 0.72 secs
per-process dynamical memory: 7.1 Mb
Self-consistent Calculation Self-consistent Calculation
@ -88,7 +105,7 @@
negative rho (up, down): 0.404E-04 0.000E+00 negative rho (up, down): 0.404E-04 0.000E+00
total cpu time spent up to now is 2.46 secs total cpu time spent up to now is 2.37 secs
total energy = -4.02568308 Ry total energy = -4.02568308 Ry
Harris-Foulkes estimate = -4.04085607 Ry Harris-Foulkes estimate = -4.04085607 Ry
@ -98,7 +115,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.33E-03, avg # of iterations = 1.1 ethr = 1.33E-03, avg # of iterations = 1.1
total cpu time spent up to now is 3.63 secs total cpu time spent up to now is 3.51 secs
total energy = -4.03060839 Ry total energy = -4.03060839 Ry
Harris-Foulkes estimate = -4.03062993 Ry Harris-Foulkes estimate = -4.03062993 Ry
@ -108,7 +125,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 2.88E-05, avg # of iterations = 3.1 ethr = 2.88E-05, avg # of iterations = 3.1
total cpu time spent up to now is 5.13 secs total cpu time spent up to now is 4.96 secs
total energy = -4.03072431 Ry total energy = -4.03072431 Ry
Harris-Foulkes estimate = -4.03071309 Ry Harris-Foulkes estimate = -4.03071309 Ry
@ -118,7 +135,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.72E-06, avg # of iterations = 3.0 ethr = 1.72E-06, avg # of iterations = 3.0
total cpu time spent up to now is 6.52 secs total cpu time spent up to now is 6.29 secs
total energy = -4.03072788 Ry total energy = -4.03072788 Ry
Harris-Foulkes estimate = -4.03072655 Ry Harris-Foulkes estimate = -4.03072655 Ry
@ -128,7 +145,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 7.41E-09, avg # of iterations = 2.2 ethr = 7.41E-09, avg # of iterations = 2.2
total cpu time spent up to now is 7.81 secs total cpu time spent up to now is 7.58 secs
total energy = -4.03072817 Ry total energy = -4.03072817 Ry
Harris-Foulkes estimate = -4.03072805 Ry Harris-Foulkes estimate = -4.03072805 Ry
@ -138,7 +155,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 3.70E-10, avg # of iterations = 1.0 ethr = 3.70E-10, avg # of iterations = 1.0
total cpu time spent up to now is 8.93 secs total cpu time spent up to now is 8.64 secs
End of self-consistent calculation End of self-consistent calculation
@ -208,44 +225,45 @@
Writing output data file alw.save Writing output data file alw.save
PWSCF : 9.01s CPU time, 9.77s wall time PWSCF : 8.72s CPU time, 13.23s wall time
init_run : 0.77s CPU init_run : 0.71s CPU
electrons : 8.15s CPU electrons : 7.93s CPU
electrons : 8.15s CPU electrons : 7.93s CPU
c_bands : 6.25s CPU ( 6 calls, 1.042 s avg) c_bands : 5.91s CPU ( 6 calls, 0.985 s avg)
sum_band : 1.54s CPU ( 6 calls, 0.257 s avg) sum_band : 1.61s CPU ( 6 calls, 0.268 s avg)
v_of_rho : 0.13s CPU ( 7 calls, 0.019 s avg) v_of_rho : 0.15s CPU ( 7 calls, 0.021 s avg)
v_h : 0.07s CPU ( 7 calls, 0.010 s avg) v_h : 0.07s CPU ( 7 calls, 0.010 s avg)
v_xc : 0.06s CPU ( 7 calls, 0.009 s avg) v_xc : 0.08s CPU ( 7 calls, 0.011 s avg)
mix_rho : 0.01s CPU ( 6 calls, 0.002 s avg) mix_rho : 0.03s CPU ( 6 calls, 0.005 s avg)
c_bands : 6.25s CPU ( 6 calls, 1.042 s avg) c_bands : 5.91s CPU ( 6 calls, 0.985 s avg)
init_us_2 : 0.15s CPU ( 156 calls, 0.001 s avg) init_us_2 : 0.08s CPU ( 156 calls, 0.001 s avg)
cegterg : 6.14s CPU ( 72 calls, 0.085 s avg) cegterg : 5.87s CPU ( 72 calls, 0.082 s avg)
sum_band : 1.54s CPU ( 6 calls, 0.257 s avg) sum_band : 1.61s CPU ( 6 calls, 0.268 s avg)
wfcrot : 0.58s CPU ( 12 calls, 0.048 s avg) wfcrot : 0.49s CPU ( 12 calls, 0.041 s avg)
cegterg : 6.14s CPU ( 72 calls, 0.085 s avg) cegterg : 5.87s CPU ( 72 calls, 0.082 s avg)
h_psi : 6.14s CPU ( 245 calls, 0.025 s avg) h_psi : 5.82s CPU ( 245 calls, 0.024 s avg)
g_psi : 0.08s CPU ( 161 calls, 0.000 s avg) g_psi : 0.03s CPU ( 161 calls, 0.000 s avg)
diaghg : 0.08s CPU ( 233 calls, 0.000 s avg) overlap : 0.14s CPU ( 161 calls, 0.001 s avg)
update : 0.11s CPU ( 161 calls, 0.001 s avg) diaghg : 0.10s CPU ( 233 calls, 0.000 s avg)
last : 0.11s CPU ( 72 calls, 0.002 s avg) update : 0.10s CPU ( 161 calls, 0.001 s avg)
last : 0.07s CPU ( 72 calls, 0.001 s avg)
h_psi : 6.14s CPU ( 245 calls, 0.025 s avg) h_psi : 5.82s CPU ( 245 calls, 0.024 s avg)
init : 0.03s CPU ( 245 calls, 0.000 s avg) init : 0.01s CPU ( 245 calls, 0.000 s avg)
firstfft : 2.82s CPU ( 1165 calls, 0.002 s avg) firstfft : 2.54s CPU ( 1165 calls, 0.002 s avg)
secondfft : 2.93s CPU ( 1165 calls, 0.003 s avg) secondfft : 2.84s CPU ( 1165 calls, 0.002 s avg)
add_vuspsi : 0.01s CPU ( 245 calls, 0.000 s avg) add_vuspsi : 0.05s CPU ( 245 calls, 0.000 s avg)
General routines General routines
ccalbec : 0.05s CPU ( 245 calls, 0.000 s avg) ccalbec : 0.04s CPU ( 245 calls, 0.000 s avg)
cft3 : 0.25s CPU ( 34 calls, 0.007 s avg) cft3 : 0.29s CPU ( 34 calls, 0.009 s avg)
cft3s : 6.49s CPU ( 2775 calls, 0.002 s avg) cft3s : 6.13s CPU ( 2775 calls, 0.002 s avg)
interpolate : 0.17s CPU ( 13 calls, 0.013 s avg) interpolate : 0.20s CPU ( 13 calls, 0.015 s avg)
davcio : 0.00s CPU ( 228 calls, 0.000 s avg) davcio : 0.00s CPU ( 228 calls, 0.000 s avg)

4
examples/example12/reference/bands.al.co
View File

@ -235,10 +235,10 @@
0.2329 -1.6000 0.2329 -1.6000
-2.2163 -1.6000 -2.2163 -1.6000
0.2329 -1.6000 0.2329 -1.6000
-2.2164 -1.6000
0.2329 -1.6000
-2.2163 -1.6000 -2.2163 -1.6000
0.2329 -1.6000 0.2329 -1.6000
-2.2164 -1.6000
0.2329 -1.6000
-2.2164 -1.6000 -2.2164 -1.6000
0.2165 -2.0000 0.2165 -2.0000
-2.2168 -2.0000 -2.2168 -2.0000

18
examples/example12/reference/bands.al.im
View File

@ -144,9 +144,9 @@
-2.8107 5.6000 -2.8107 5.6000
-2.9665 5.6000 -2.9665 5.6000
-2.9666 5.6000 -2.9666 5.6000
-0.2329 5.2000
-0.6567 5.2000 -0.6567 5.2000
-0.2329 5.2000 -0.2329 5.2000
-0.2329 5.2000
-1.3548 5.2000 -1.3548 5.2000
-1.2629 5.2000 -1.2629 5.2000
-1.7239 5.2000 -1.7239 5.2000
@ -268,8 +268,8 @@
-2.4250 2.0000 -2.4250 2.0000
-2.7681 2.0000 -2.7681 2.0000
-2.8767 2.0000 -2.8767 2.0000
-0.8686 1.6000
-0.6029 1.6000 -0.6029 1.6000
-0.8686 1.6000
-0.7322 1.6000 -0.7322 1.6000
-0.7322 1.6000 -0.7322 1.6000
-1.4464 1.6000 -1.4464 1.6000
@ -281,8 +281,8 @@
-2.4337 1.6000 -2.4337 1.6000
-2.7757 1.6000 -2.7757 1.6000
-2.8839 1.6000 -2.8839 1.6000
-0.6372 1.2000
-0.8877 1.2000 -0.8877 1.2000
-0.6372 1.2000
-0.7687 1.2000 -0.7687 1.2000
-0.7687 1.2000 -0.7687 1.2000
-1.4563 1.2000 -1.4563 1.2000
@ -333,8 +333,8 @@
-2.4681 0.0000 -2.4681 0.0000
-2.8057 0.0000 -2.8057 0.0000
-2.9127 0.0000 -2.9127 0.0000
-0.7587 -0.4000
-0.9583 -0.4000 -0.9583 -0.4000
-0.7587 -0.4000
-0.9023 -0.4000 -0.9023 -0.4000
-0.9023 -0.4000 -0.9023 -0.4000
-1.4958 -0.4000 -1.4958 -0.4000
@ -372,8 +372,8 @@
-2.4935 -1.2000 -2.4935 -1.2000
-2.8279 -1.2000 -2.8279 -1.2000
-2.9341 -1.2000 -2.9341 -1.2000
-0.8383 -1.6000
-1.0062 -1.6000 -1.0062 -1.6000
-0.8383 -1.6000
-0.9931 -1.6000 -0.9931 -1.6000
-0.9931 -1.6000 -0.9931 -1.6000
-1.5249 -1.6000 -1.5249 -1.6000
@ -403,8 +403,8 @@
-1.0362 -2.4000 -1.0362 -2.4000
-0.8873 -2.4000 -0.8873 -2.4000
-1.0506 -2.4000 -1.0506 -2.4000
-1.5442 -2.4000
-1.0506 -2.4000 -1.0506 -2.4000
-1.5442 -2.4000
-1.5491 -2.4000 -1.5491 -2.4000
-2.1410 -2.4000 -2.1410 -2.4000
-2.1410 -2.4000 -2.1410 -2.4000
@ -433,9 +433,9 @@
-1.5633 -3.2000 -1.5633 -3.2000
-1.1063 -3.2000 -1.1063 -3.2000
-1.5762 -3.2000 -1.5762 -3.2000
-2.1758 -3.2000
-2.1758 -3.2000
-2.4810 -3.2000 -2.4810 -3.2000
-2.1758 -3.2000
-2.1758 -3.2000
-2.7680 -3.2000 -2.7680 -3.2000
-2.5354 -3.2000 -2.5354 -3.2000
-2.8647 -3.2000 -2.8647 -3.2000
@ -555,9 +555,9 @@
-2.2980 -6.4000 -2.2980 -6.4000
-2.5491 -6.4000 -2.5491 -6.4000
-2.2980 -6.4000 -2.2980 -6.4000
-2.8340 -6.4000
-2.4124 -6.4000 -2.4124 -6.4000
-2.4125 -6.4000 -2.4125 -6.4000
-2.8340 -6.4000
-2.6010 -6.4000 -2.6010 -6.4000
-2.9225 -6.4000 -2.9225 -6.4000
-1.1805 -6.8000 -1.1805 -6.8000

8
examples/example12/reference/bands.alwire.im
View File

@ -101,9 +101,9 @@
-0.6664 6.0000 -0.6664 6.0000
-0.6507 6.0000 -0.6507 6.0000
-0.6507 6.0000 -0.6507 6.0000
-0.8741 6.0000
-0.6906 6.0000 -0.6906 6.0000
-0.7048 6.0000 -0.7048 6.0000
-0.8741 6.0000
-0.7045 6.0000 -0.7045 6.0000
-0.7045 6.0000 -0.7045 6.0000
-0.9324 6.0000 -0.9324 6.0000
@ -182,8 +182,8 @@
-0.6873 5.2000 -0.6873 5.2000
-0.6743 5.2000 -0.6743 5.2000
-0.6743 5.2000 -0.6743 5.2000
-0.7121 5.2000
-0.8875 5.2000 -0.8875 5.2000
-0.7121 5.2000
-0.7259 5.2000 -0.7259 5.2000
-0.7259 5.2000 -0.7259 5.2000
-0.7259 5.2000 -0.7259 5.2000
@ -1259,9 +1259,9 @@
-0.8493 -5.6000 -0.8493 -5.6000
-0.9259 -5.6000 -0.9259 -5.6000
-0.8859 -5.6000 -0.8859 -5.6000
-0.9387 -5.6000
-0.9387 -5.6000
-0.9666 -5.6000 -0.9666 -5.6000
-0.9387 -5.6000
-0.9387 -5.6000
-0.9562 -5.6000 -0.9562 -5.6000
-0.9704 -5.6000 -0.9704 -5.6000
-0.9704 -5.6000 -0.9704 -5.6000

22
examples/example12/reference/bands.ni_down.im
View File

@ -9,11 +9,11 @@
-1.1567 1.0000 -1.1567 1.0000
-1.1567 1.0000 -1.1567 1.0000
-0.4725 0.8000 -0.4725 0.8000
-1.1084 0.8000 -0.2056 0.8000
-0.2056 0.8000
-0.4858 0.8000 -0.4858 0.8000
-0.5591 0.8000 -0.5591 0.8000
-0.2056 0.8000 -1.1084 0.8000
-0.2056 0.8000
-1.1575 0.8000 -1.1575 0.8000
-1.1575 0.8000 -1.1575 0.8000
-0.4426 0.6000 -0.4426 0.6000
@ -104,9 +104,9 @@
-0.7625 -2.4000 -0.7625 -2.4000
-1.1568 -2.4000 -1.1568 -2.4000
-1.1568 -2.4000 -1.1568 -2.4000
-0.3850 -2.6000
-0.3850 -2.6000
-1.2583 -2.6000 -1.2583 -2.6000
-0.3850 -2.6000
-0.3850 -2.6000
-0.7942 -2.6000 -0.7942 -2.6000
-1.1555 -2.6000 -1.1555 -2.6000
-1.1555 -2.6000 -1.1555 -2.6000
@ -122,9 +122,9 @@
-0.8506 -3.0000 -0.8506 -3.0000
-1.1522 -3.0000 -1.1522 -3.0000
-1.1522 -3.0000 -1.1522 -3.0000
-0.5294 -3.2000
-0.5294 -3.2000
-1.2803 -3.2000 -1.2803 -3.2000
-0.5294 -3.2000
-0.5294 -3.2000
-0.8760 -3.2000 -0.8760 -3.2000
-1.1501 -3.2000 -1.1501 -3.2000
-1.1501 -3.2000 -1.1501 -3.2000
@ -134,15 +134,15 @@
-0.8999 -3.4000 -0.8999 -3.4000
-1.1476 -3.4000 -1.1476 -3.4000
-1.1476 -3.4000 -1.1476 -3.4000
-0.6070 -3.6000
-0.6070 -3.6000
-1.2945 -3.6000 -1.2945 -3.6000
-0.6070 -3.6000
-0.6070 -3.6000
-0.9224 -3.6000 -0.9224 -3.6000
-1.1448 -3.6000 -1.1448 -3.6000
-1.1448 -3.6000 -1.1448 -3.6000
-0.6428 -3.8000
-0.6428 -3.8000
-1.3014 -3.8000 -1.3014 -3.8000
-0.6428 -3.8000
-0.6428 -3.8000
-0.9438 -3.8000 -0.9438 -3.8000
-1.1415 -3.8000 -1.1415 -3.8000
-1.1415 -3.8000 -1.1415 -3.8000

25
examples/example12/reference/ni.cond.out
View File

@ -1,9 +1,6 @@
Program POST-PROC v.3.2 starts ... Program POST-PROC v.3.2cvs starts ...
Today is 8Nov2006 at 3: 6:43 Today is 27Jul2007 at 3:15:26
nbndx = 14 nbnd = 14 natomwfc = 12 npwx = 288
nelec = 20.00 nkb = 36 ngl = 662
Check: negative/imaginary core charge= -0.000002 0.000000 Check: negative/imaginary core charge= -0.000002 0.000000
@ -233,8 +230,8 @@
-0.2627518 0.0000000 -1.0000000 -0.2627518 0.0000000 -1.0000000
-0.3490327 0.0000000 -1.0000000 -0.3490327 0.0000000 -1.0000000
0.4856731 0.0000000 -1.0000000 0.4856730 0.0000000 -1.0000000
0.4856731 0.0000000 -1.0000000 0.4856730 0.0000000 -1.0000000
Nchannels of the left tip = 4 Nchannels of the left tip = 4
k1(2pi/a) k2(2pi/a) E-Ef (eV) k1(2pi/a) k2(2pi/a) E-Ef (eV)
@ -317,14 +314,14 @@
-0.2224989 0.0000000 -4.8000000 -0.2224989 0.0000000 -4.8000000
PWCOND : 38.18s CPU time, 38.50s wall time PWCOND : 26.59s CPU time, 26.95s wall time
init : 1.89s CPU init : 1.97s CPU
poten : 0.00s CPU poten : 0.01s CPU
local : 0.09s CPU local : 0.10s CPU
scatter_forw : 32.90s CPU ( 30 calls, 1.097 s avg) scatter_forw : 21.07s CPU ( 30 calls, 0.702 s avg)
compbs : 3.28s CPU ( 30 calls, 0.109 s avg) compbs : 3.45s CPU ( 30 calls, 0.115 s avg)
compbs_2 : 2.76s CPU ( 30 calls, 0.092 s avg) compbs_2 : 2.92s CPU ( 30 calls, 0.097 s avg)

134
examples/example12/reference/ni.scf.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.2 starts ... Program PWSCF v.3.2cvs starts ...
Today is 8Nov2006 at 3: 6:26 Today is 27Jul2007 at 3:15: 4
Ultrasoft (Vanderbilt) Pseudopotentials Ultrasoft (Vanderbilt) Pseudopotentials
@ -16,12 +16,15 @@
unit-cell volume = 134.9578 (a.u.)^3 unit-cell volume = 134.9578 (a.u.)^3
number of atoms/cell = 2 number of atoms/cell = 2
number of atomic types = 1 number of atomic types = 1
number of electrons = 20.00
number of Kohn-Sham states= 14
kinetic-energy cutoff = 25.0000 Ry kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 250.0000 Ry charge density cutoff = 250.0000 Ry
convergence threshold = 1.0E-08 convergence threshold = 1.0E-08
beta = 0.7000 mixing beta = 0.7000
number of iterations used = 8 plain mixing number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100) Exchange-correlation = SLA PZ NOGX NOGC (1100)
celldm(1)= 4.570000 celldm(2)= 0.000000 celldm(3)= 1.414000 celldm(1)= 4.570000 celldm(2)= 0.000000 celldm(3)= 1.414000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
@ -36,18 +39,17 @@
b(3) = ( 0.000000 0.000000 0.707214 ) b(3) = ( 0.000000 0.000000 0.707214 )
PSEUDO 1 is Ni (US) zval = 10.0 lmax= 2 lloc= 0 PseudoPot. # 1 for Ni read from file NiUS.RRKJ3.UPF
Version 0 0 0 of US pseudo code Pseudo is Ultrasoft + core correction, Zval = 10.0
Using log mesh of 1203 points Using radial grid of 1203 points, 6 beta functions with:
The pseudopotential has 6 beta functions with:
l(1) = 0 l(1) = 0
l(2) = 0 l(2) = 0
l(3) = 1 l(3) = 1
l(4) = 1 l(4) = 1
l(5) = 2 l(5) = 2
l(6) = 2 l(6) = 2
Q(r) pseudized with 0 coefficients, rinner = 0.000 0.000 0.000 Q(r) pseudized with 0 coefficients
0.000 0.000
atomic species valence mass pseudopotential atomic species valence mass pseudopotential
Ni 10.00 58.69000 Ni( 1.00) Ni 10.00 58.69000 Ni( 1.00)
@ -83,17 +85,28 @@
G cutoff = 132.2552 ( 9029 G-vectors) FFT grid: ( 24, 24, 36) G cutoff = 132.2552 ( 9029 G-vectors) FFT grid: ( 24, 24, 36)
G cutoff = 52.9021 ( 2277 G-vectors) smooth grid: ( 15, 15, 24) G cutoff = 52.9021 ( 2277 G-vectors) smooth grid: ( 15, 15, 24)
nbndx = 56 nbnd = 14 natomwfc = 12 npwx = 288 Largest allocated arrays est. size (Mb) dimensions
nelec = 20.00 nkb = 36 ngl = 662 Kohn-Sham Wavefunctions 0.06 Mb ( 288, 14)
NL pseudopotentials 0.16 Mb ( 288, 36)
Each V/rho on FFT grid 0.63 Mb ( 20736, 2)
Each G-vector array 0.07 Mb ( 9029)
G-vector shells 0.01 Mb ( 662)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.25 Mb ( 288, 56)
Each subspace H/S matrix 0.05 Mb ( 56, 56)
Each <psi_i|beta_j> matrix 0.01 Mb ( 36, 14)
Arrays for rho mixing 2.53 Mb ( 20736, 8)
Check: negative/imaginary core charge= -0.000002 0.000000 Check: negative/imaginary core charge= -0.000002 0.000000
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
starting charge 19.99933, renormalised to 20.00000 starting charge 19.99933, renormalised to 20.00000
Starting wfc are atomic + 2 random wfc Starting wfc are 12 atomic + 2 random wfc
total cpu time spent up to now is 1.92 secs total cpu time spent up to now is 2.09 secs
per-process dynamical memory: 6.3 Mb
Self-consistent Calculation Self-consistent Calculation
@ -101,7 +114,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.2 ethr = 1.00E-02, avg # of iterations = 3.2
total cpu time spent up to now is 3.27 secs total cpu time spent up to now is 3.40 secs
total energy = -170.61740127 Ry total energy = -170.61740127 Ry
Harris-Foulkes estimate = -170.73063825 Ry Harris-Foulkes estimate = -170.73063825 Ry
@ -114,7 +127,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 9.19E-03, avg # of iterations = 2.0 ethr = 9.19E-03, avg # of iterations = 2.0
total cpu time spent up to now is 4.50 secs total cpu time spent up to now is 4.59 secs
total energy = -171.03686101 Ry total energy = -171.03686101 Ry
Harris-Foulkes estimate = -171.70359494 Ry Harris-Foulkes estimate = -171.70359494 Ry
@ -127,7 +140,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 9.19E-03, avg # of iterations = 1.7 ethr = 9.19E-03, avg # of iterations = 1.7
total cpu time spent up to now is 5.63 secs total cpu time spent up to now is 5.71 secs
total energy = -171.40352291 Ry total energy = -171.40352291 Ry
Harris-Foulkes estimate = -171.35359969 Ry Harris-Foulkes estimate = -171.35359969 Ry
@ -140,7 +153,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 4.03E-04, avg # of iterations = 1.5 ethr = 4.03E-04, avg # of iterations = 1.5
total cpu time spent up to now is 6.64 secs total cpu time spent up to now is 6.81 secs
total energy = -171.42550864 Ry total energy = -171.42550864 Ry
Harris-Foulkes estimate = -171.44363531 Ry Harris-Foulkes estimate = -171.44363531 Ry
@ -153,7 +166,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 4.03E-04, avg # of iterations = 1.0 ethr = 4.03E-04, avg # of iterations = 1.0
total cpu time spent up to now is 7.70 secs total cpu time spent up to now is 7.88 secs
total energy = -171.43727026 Ry total energy = -171.43727026 Ry
Harris-Foulkes estimate = -171.43831795 Ry Harris-Foulkes estimate = -171.43831795 Ry
@ -166,7 +179,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.63E-04, avg # of iterations = 1.0 ethr = 1.63E-04, avg # of iterations = 1.0
total cpu time spent up to now is 8.74 secs total cpu time spent up to now is 8.96 secs
total energy = -171.43907584 Ry total energy = -171.43907584 Ry
Harris-Foulkes estimate = -171.43873546 Ry Harris-Foulkes estimate = -171.43873546 Ry
@ -179,7 +192,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.03E-05, avg # of iterations = 1.0 ethr = 1.03E-05, avg # of iterations = 1.0
total cpu time spent up to now is 9.80 secs total cpu time spent up to now is 10.03 secs
total energy = -171.43925394 Ry total energy = -171.43925394 Ry
Harris-Foulkes estimate = -171.43913737 Ry Harris-Foulkes estimate = -171.43913737 Ry
@ -192,7 +205,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 3.26E-06, avg # of iterations = 1.4 ethr = 3.26E-06, avg # of iterations = 1.4
total cpu time spent up to now is 10.89 secs total cpu time spent up to now is 11.11 secs
total energy = -171.43933573 Ry total energy = -171.43933573 Ry
Harris-Foulkes estimate = -171.43933390 Ry Harris-Foulkes estimate = -171.43933390 Ry
@ -205,7 +218,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.17E-07, avg # of iterations = 1.7 ethr = 1.17E-07, avg # of iterations = 1.7
total cpu time spent up to now is 12.02 secs total cpu time spent up to now is 12.28 secs
total energy = -171.43934026 Ry total energy = -171.43934026 Ry
Harris-Foulkes estimate = -171.43933925 Ry Harris-Foulkes estimate = -171.43933925 Ry
@ -218,7 +231,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.07E-08, avg # of iterations = 2.0 ethr = 1.07E-08, avg # of iterations = 2.0
total cpu time spent up to now is 13.20 secs total cpu time spent up to now is 13.49 secs
total energy = -171.43934117 Ry total energy = -171.43934117 Ry
Harris-Foulkes estimate = -171.43934124 Ry Harris-Foulkes estimate = -171.43934124 Ry
@ -231,7 +244,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 3.99E-09, avg # of iterations = 1.2 ethr = 3.99E-09, avg # of iterations = 1.2
total cpu time spent up to now is 14.27 secs total cpu time spent up to now is 14.56 secs
total energy = -171.43934125 Ry total energy = -171.43934125 Ry
Harris-Foulkes estimate = -171.43934125 Ry Harris-Foulkes estimate = -171.43934125 Ry
@ -244,7 +257,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 8.33E-11, avg # of iterations = 1.8 ethr = 8.33E-11, avg # of iterations = 1.8
total cpu time spent up to now is 15.33 secs total cpu time spent up to now is 15.66 secs
End of self-consistent calculation End of self-consistent calculation
@ -316,7 +329,7 @@
the Fermi energy is 15.4336 ev the Fermi energy is 15.4336 ev
! total energy = -171.43934126 Ry ! total energy = -171.43934125 Ry
Harris-Foulkes estimate = -171.43934126 Ry Harris-Foulkes estimate = -171.43934126 Ry
estimated scf accuracy < 2.2E-09 Ry estimated scf accuracy < 2.2E-09 Ry
@ -335,48 +348,49 @@
Writing output data file ni.save Writing output data file ni.save
PWSCF : 15.43s CPU time, 16.54s wall time PWSCF : 15.77s CPU time, 22.58s wall time
init_run : 1.83s CPU init_run : 1.99s CPU
electrons : 13.41s CPU electrons : 13.57s CPU
electrons : 13.41s CPU electrons : 13.57s CPU
c_bands : 5.44s CPU ( 12 calls, 0.453 s avg) c_bands : 5.56s CPU ( 12 calls, 0.463 s avg)
sum_band : 4.71s CPU ( 12 calls, 0.393 s avg) sum_band : 4.75s CPU ( 12 calls, 0.396 s avg)
v_of_rho : 0.21s CPU ( 13 calls, 0.016 s avg) v_of_rho : 0.23s CPU ( 13 calls, 0.018 s avg)
v_h : 0.06s CPU ( 13 calls, 0.005 s avg) v_h : 0.06s CPU ( 13 calls, 0.005 s avg)
v_xc : 0.15s CPU ( 13 calls, 0.012 s avg) v_xc : 0.17s CPU ( 13 calls, 0.013 s avg)
newd : 2.74s CPU ( 13 calls, 0.211 s avg) newd : 2.85s CPU ( 13 calls, 0.219 s avg)
mix_rho : 0.05s CPU ( 12 calls, 0.004 s avg) mix_rho : 0.04s CPU ( 12 calls, 0.003 s avg)
c_bands : 5.44s CPU ( 12 calls, 0.453 s avg) c_bands : 5.56s CPU ( 12 calls, 0.463 s avg)
init_us_2 : 0.11s CPU ( 300 calls, 0.000 s avg) init_us_2 : 0.16s CPU ( 300 calls, 0.001 s avg)
cegterg : 5.23s CPU ( 144 calls, 0.036 s avg) cegterg : 5.25s CPU ( 144 calls, 0.036 s avg)
sum_band : 4.71s CPU ( 12 calls, 0.393 s avg) sum_band : 4.75s CPU ( 12 calls, 0.396 s avg)
becsum : 0.02s CPU ( 144 calls, 0.000 s avg) becsum : 0.01s CPU ( 144 calls, 0.000 s avg)
addusdens : 3.11s CPU ( 12 calls, 0.259 s avg) addusdens : 3.16s CPU ( 12 calls, 0.263 s avg)
wfcrot : 0.20s CPU ( 12 calls, 0.017 s avg) wfcrot : 0.18s CPU ( 12 calls, 0.015 s avg)
cegterg : 5.23s CPU ( 144 calls, 0.036 s avg) cegterg : 5.25s CPU ( 144 calls, 0.036 s avg)
h_psi : 4.36s CPU ( 389 calls, 0.011 s avg) h_psi : 4.26s CPU ( 389 calls, 0.011 s avg)
g_psi : 0.08s CPU ( 233 calls, 0.000 s avg) g_psi : 0.05s CPU ( 233 calls, 0.000 s avg)
diaghg : 0.34s CPU ( 377 calls, 0.001 s avg) overlap : 0.12s CPU ( 233 calls, 0.001 s avg)
update : 0.12s CPU ( 233 calls, 0.001 s avg) diaghg : 0.42s CPU ( 377 calls, 0.001 s avg)
last : 0.02s CPU ( 144 calls, 0.000 s avg) update : 0.11s CPU ( 233 calls, 0.000 s avg)
last : 0.09s CPU ( 144 calls, 0.001 s avg)
h_psi : 4.36s CPU ( 389 calls, 0.011 s avg) h_psi : 4.26s CPU ( 389 calls, 0.011 s avg)
init : 0.02s CPU ( 389 calls, 0.000 s avg) init : 0.04s CPU ( 389 calls, 0.000 s avg)
firstfft : 1.84s CPU ( 4600 calls, 0.000 s avg) firstfft : 1.78s CPU ( 4600 calls, 0.000 s avg)
secondfft : 1.94s CPU ( 4600 calls, 0.000 s avg) secondfft : 2.04s CPU ( 4600 calls, 0.000 s avg)
add_vuspsi : 0.25s CPU ( 389 calls, 0.001 s avg) add_vuspsi : 0.17s CPU ( 389 calls, 0.000 s avg)
s_psi : 0.19s CPU ( 389 calls, 0.000 s avg) s_psi : 0.20s CPU ( 389 calls, 0.001 s avg)
General routines General routines
ccalbec : 0.31s CPU ( 533 calls, 0.001 s avg) ccalbec : 0.21s CPU ( 533 calls, 0.000 s avg)
cft3 : 0.48s CPU ( 165 calls, 0.003 s avg) cft3 : 0.45s CPU ( 165 calls, 0.003 s avg)
cft3s : 4.57s CPU ( 11266 calls, 0.000 s avg) cft3s : 4.58s CPU ( 11266 calls, 0.000 s avg)
interpolate : 0.22s CPU ( 50 calls, 0.004 s avg) interpolate : 0.18s CPU ( 50 calls, 0.004 s avg)
davcio : 0.01s CPU ( 444 calls, 0.000 s avg) davcio : 0.00s CPU ( 444 calls, 0.000 s avg)

86
examples/example13/reference/cu.band.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.2cvs starts ... Program PWSCF v.3.2cvs starts ...
Today is 30Mar2007 at 3:25: 2 Today is 27Jul2007 at 3:26:35
Ultrasoft (Vanderbilt) Pseudopotentials Ultrasoft (Vanderbilt) Pseudopotentials
@ -8,9 +8,6 @@
ntypx = 10 npk = 40000 lmax = 3 ntypx = 10 npk = 40000 lmax = 3
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8 nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
non-colinear magnetization allowed
Generating pointlists ... Generating pointlists ...
new r_m : 0.2917 new r_m : 0.2917
@ -20,14 +17,17 @@
unit-cell volume = 76.2053 (a.u.)^3 unit-cell volume = 76.2053 (a.u.)^3
number of atoms/cell = 1 number of atoms/cell = 1
number of atomic types = 1 number of atomic types = 1
number of electrons = 11.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 25.0000 Ry kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 300.0000 Ry charge density cutoff = 300.0000 Ry
convergence threshold = 1.0E-06 convergence threshold = 1.0E-06
beta = 0.7000 mixing beta = 0.7000
number of iterations used = 8 plain mixing number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100) Exchange-correlation = SLA PZ NOGX NOGC (1100)
Noncollinear calculation without spin-orbit Noncollinear calculation without spin-orbit
celldm(1)= 6.730000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(1)= 6.730000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
@ -48,8 +48,8 @@
l(1) = 2 l(1) = 2
l(2) = 2 l(2) = 2
l(3) = 1 l(3) = 1
Q(r) pseudized with 0 coefficients, rinner = 0.000 0.000 0.000 Q(r) pseudized with 0 coefficients
0.000 0.000
atomic species valence mass pseudopotential atomic species valence mass pseudopotential
Cu 11.00 63.55000 Cu( 1.00) Cu 11.00 63.55000 Cu( 1.00)
@ -96,23 +96,33 @@
G cutoff = 344.1848 ( 6735 G-vectors) FFT grid: ( 27, 27, 27) G cutoff = 344.1848 ( 6735 G-vectors) FFT grid: ( 27, 27, 27)
G cutoff = 114.7283 ( 1243 G-vectors) smooth grid: ( 15, 15, 15) G cutoff = 114.7283 ( 1243 G-vectors) smooth grid: ( 15, 15, 15)
nbndx = 32 nbnd = 8 natomwfc = 12 npwx = 170 Largest allocated arrays est. size (Mb) dimensions
nelec = 11.00 nkb = 13 ngl = 118 Kohn-Sham Wavefunctions 0.04 Mb ( 340, 8)
NL pseudopotentials 0.03 Mb ( 170, 13)
Each V/rho on FFT grid 0.30 Mb ( 19683)
Each G-vector array 0.05 Mb ( 6735)
G-vector shells 0.00 Mb ( 118)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.17 Mb ( 340, 32)
Each subspace H/S matrix 0.02 Mb ( 32, 32)
Each <psi_i|beta_j> matrix 0.00 Mb ( 13, 2, 8)
Arrays for rho mixing 2.40 Mb ( 19683, 8)
The potential is recalculated from file : The potential is recalculated from file :
cu.save/charge-density.xml cu.save/charge-density.xml
Starting wfc are atomic Starting wfc are 12 atomic wfcs
total cpu time spent up to now is 1.22 secs total cpu time spent up to now is 1.32 secs
per-process dynamical memory: 5.6 Mb per-process dynamical memory: 5.6 Mb
Band Structure Calculation Band Structure Calculation
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 9.09E-09, avg # of iterations = 7.0 ethr = 9.09E-09, avg # of iterations = 7.0
total cpu time spent up to now is 4.66 secs total cpu time spent up to now is 4.64 secs
End of band structure calculation End of band structure calculation
@ -230,44 +240,44 @@
Writing output data file cu.save Writing output data file cu.save
PWSCF : 4.72s CPU time, 5.48s wall time PWSCF : 4.69s CPU time, 5.75s wall time
init_run : 1.19s CPU init_run : 1.28s CPU
electrons : 3.44s CPU electrons : 3.32s CPU
electrons : 3.44s CPU electrons : 3.32s CPU
c_bands : 3.44s CPU c_bands : 3.32s CPU
v_of_rho : 0.02s CPU v_of_rho : 0.01s CPU
v_h : 0.00s CPU v_h : 0.00s CPU
v_xc : 0.02s CPU v_xc : 0.01s CPU
newd : 0.09s CPU newd : 0.09s CPU
c_bands : 3.44s CPU c_bands : 3.32s CPU
init_us_2 : 0.01s CPU ( 28 calls, 0.000 s avg) init_us_2 : 0.01s CPU ( 28 calls, 0.000 s avg)
cegterg : 2.82s CPU ( 28 calls, 0.101 s avg) cegterg : 2.63s CPU ( 28 calls, 0.094 s avg)
wfcrot : 0.60s CPU ( 28 calls, 0.021 s avg) wfcrot : 0.67s CPU ( 28 calls, 0.024 s avg)
cegterg : 2.82s CPU ( 28 calls, 0.101 s avg) cegterg : 2.63s CPU ( 28 calls, 0.094 s avg)
h_psi : 2.94s CPU ( 251 calls, 0.012 s avg) h_psi : 2.87s CPU ( 251 calls, 0.011 s avg)
g_psi : 0.03s CPU ( 195 calls, 0.000 s avg) g_psi : 0.01s CPU ( 195 calls, 0.000 s avg)
overlap : 0.10s CPU ( 195 calls, 0.001 s avg) overlap : 0.06s CPU ( 195 calls, 0.000 s avg)
diaghg : 0.12s CPU ( 223 calls, 0.001 s avg) diaghg : 0.11s CPU ( 223 calls, 0.000 s avg)
update : 0.06s CPU ( 195 calls, 0.000 s avg) update : 0.04s CPU ( 195 calls, 0.000 s avg)
last : 0.05s CPU ( 62 calls, 0.001 s avg) last : 0.08s CPU ( 62 calls, 0.001 s avg)
h_psi : 2.94s CPU ( 251 calls, 0.012 s avg) h_psi : 2.87s CPU ( 251 calls, 0.011 s avg)
init : 0.06s CPU ( 251 calls, 0.000 s avg) init : 0.05s CPU ( 251 calls, 0.000 s avg)
firstfft : 1.70s CPU ( 1712 calls, 0.001 s avg) firstfft : 1.64s CPU ( 1712 calls, 0.001 s avg)
secondfft : 0.82s CPU ( 1712 calls, 0.000 s avg) secondfft : 0.85s CPU ( 1712 calls, 0.000 s avg)
add_vuspsi : 0.09s CPU ( 251 calls, 0.000 s avg) add_vuspsi : 0.07s CPU ( 251 calls, 0.000 s avg)
s_psi : 0.03s CPU ( 251 calls, 0.000 s avg) s_psi : 0.05s CPU ( 251 calls, 0.000 s avg)
General routines General routines
ccalbec : 0.05s CPU ( 251 calls, 0.000 s avg) ccalbec : 0.04s CPU ( 251 calls, 0.000 s avg)
cft3 : 0.04s CPU ( 14 calls, 0.003 s avg) cft3 : 0.03s CPU ( 14 calls, 0.002 s avg)
cft3s : 1.68s CPU ( 6852 calls, 0.000 s avg) cft3s : 1.71s CPU ( 6852 calls, 0.000 s avg)
interpolate : 0.02s CPU ( 4 calls, 0.005 s avg) interpolate : 0.02s CPU ( 4 calls, 0.005 s avg)
davcio : 0.00s CPU ( 28 calls, 0.000 s avg) davcio : 0.00s CPU ( 28 calls, 0.000 s avg)

106
examples/example13/reference/cu.cg.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.2cvs starts ... Program PWSCF v.3.2cvs starts ...
Today is 30Mar2007 at 3:25: 7 Today is 27Jul2007 at 3:26:41
Ultrasoft (Vanderbilt) Pseudopotentials Ultrasoft (Vanderbilt) Pseudopotentials
@ -8,9 +8,6 @@
ntypx = 10 npk = 40000 lmax = 3 ntypx = 10 npk = 40000 lmax = 3
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8 nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
non-colinear magnetization allowed
Generating pointlists ... Generating pointlists ...
new r_m : 0.2917 new r_m : 0.2917
@ -20,14 +17,17 @@
unit-cell volume = 76.2053 (a.u.)^3 unit-cell volume = 76.2053 (a.u.)^3
number of atoms/cell = 1 number of atoms/cell = 1
number of atomic types = 1 number of atomic types = 1
number of electrons = 11.00
number of Kohn-Sham states= 20
kinetic-energy cutoff = 25.0000 Ry kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 300.0000 Ry charge density cutoff = 300.0000 Ry
convergence threshold = 1.0E-08 convergence threshold = 1.0E-08
beta = 0.7000 mixing beta = 0.7000
number of iterations used = 8 plain mixing number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100) Exchange-correlation = SLA PZ NOGX NOGC (1100)
Noncollinear calculation without spin-orbit Noncollinear calculation without spin-orbit
celldm(1)= 6.730000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(1)= 6.730000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
@ -48,8 +48,8 @@
l(1) = 2 l(1) = 2
l(2) = 2 l(2) = 2
l(3) = 1 l(3) = 1
Q(r) pseudized with 0 coefficients, rinner = 0.000 0.000 0.000 Q(r) pseudized with 0 coefficients
0.000 0.000
atomic species valence mass pseudopotential atomic species valence mass pseudopotential
Cu 11.00 63.55000 Cu( 1.00) Cu 11.00 63.55000 Cu( 1.00)
@ -127,8 +127,16 @@
G cutoff = 344.1848 ( 6735 G-vectors) FFT grid: ( 27, 27, 27) G cutoff = 344.1848 ( 6735 G-vectors) FFT grid: ( 27, 27, 27)
G cutoff = 114.7283 ( 1243 G-vectors) smooth grid: ( 15, 15, 15) G cutoff = 114.7283 ( 1243 G-vectors) smooth grid: ( 15, 15, 15)
nbndx = 20 nbnd = 20 natomwfc = 12 npwx = 169 Largest allocated arrays est. size (Mb) dimensions
nelec = 11.00 nkb = 13 ngl = 118 Kohn-Sham Wavefunctions 0.10 Mb ( 338, 20)
NL pseudopotentials 0.03 Mb ( 169, 13)
Each V/rho on FFT grid 0.30 Mb ( 19683)
Each G-vector array 0.05 Mb ( 6735)
G-vector shells 0.00 Mb ( 118)
Largest temporary arrays est. size (Mb) dimensions
Each subspace H/S matrix 0.01 Mb ( 20, 20)
Each <psi_i|beta_j> matrix 0.01 Mb ( 13, 2, 20)
Arrays for rho mixing 2.40 Mb ( 19683, 8)
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
@ -142,9 +150,9 @@
polar coord.: r, theta, phi [deg] : 4.996526 90.000000 0.000000 polar coord.: r, theta, phi [deg] : 4.996526 90.000000 0.000000
============================================================================== ==============================================================================
Starting wfc are atomic + 8 random wfc Starting wfc are 12 atomic + 8 random wfc
total cpu time spent up to now is 3.51 secs total cpu time spent up to now is 3.73 secs
per-process dynamical memory: 5.9 Mb per-process dynamical memory: 5.9 Mb
@ -163,7 +171,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 17.94 secs total cpu time spent up to now is 19.34 secs
total energy = -87.34548899 Ry total energy = -87.34548899 Ry
Harris-Foulkes estimate = -87.47115294 Ry Harris-Foulkes estimate = -87.47115294 Ry
@ -187,7 +195,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 27.14 secs total cpu time spent up to now is 28.74 secs
total energy = -87.71863063 Ry total energy = -87.71863063 Ry
Harris-Foulkes estimate = -87.93281232 Ry Harris-Foulkes estimate = -87.93281232 Ry
@ -211,7 +219,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 35.80 secs total cpu time spent up to now is 37.82 secs
total energy = -87.82078779 Ry total energy = -87.82078779 Ry
Harris-Foulkes estimate = -87.79453986 Ry Harris-Foulkes estimate = -87.79453986 Ry
@ -231,11 +239,11 @@
charge : 9.801639 charge : 9.801639
magnetization : -0.130284 0.000000 0.000000 magnetization : -0.130284 0.000000 0.000000
magnetization/charge: -0.013292 0.000000 0.000000 magnetization/charge: -0.013292 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.130284 90.000000 -180.000000 polar coord.: r, theta, phi [deg] : 0.130284 90.000000 180.000000
============================================================================== ==============================================================================
total cpu time spent up to now is 45.33 secs total cpu time spent up to now is 47.78 secs
total energy = -87.83384815 Ry total energy = -87.83384815 Ry
Harris-Foulkes estimate = -87.84631962 Ry Harris-Foulkes estimate = -87.84631962 Ry
@ -257,7 +265,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 54.18 secs total cpu time spent up to now is 57.05 secs
total energy = -87.84012177 Ry total energy = -87.84012177 Ry
Harris-Foulkes estimate = -87.84035229 Ry Harris-Foulkes estimate = -87.84035229 Ry
@ -279,7 +287,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 63.96 secs total cpu time spent up to now is 67.38 secs
total energy = -87.84036532 Ry total energy = -87.84036532 Ry
Harris-Foulkes estimate = -87.84038940 Ry Harris-Foulkes estimate = -87.84038940 Ry
@ -301,7 +309,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 73.50 secs total cpu time spent up to now is 77.37 secs
total energy = -87.84038588 Ry total energy = -87.84038588 Ry
Harris-Foulkes estimate = -87.84038770 Ry Harris-Foulkes estimate = -87.84038770 Ry
@ -323,7 +331,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 82.60 secs total cpu time spent up to now is 86.83 secs
total energy = -87.84038877 Ry total energy = -87.84038877 Ry
Harris-Foulkes estimate = -87.84038920 Ry Harris-Foulkes estimate = -87.84038920 Ry
@ -345,7 +353,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 91.35 secs total cpu time spent up to now is 95.90 secs
End of self-consistent calculation End of self-consistent calculation
@ -724,43 +732,43 @@
Writing output data file cu.save Writing output data file cu.save
PWSCF : 1m31.50s CPU time, 1m39.87s wall time PWSCF : 1m36.06s CPU time, 1m44.32s wall time
init_run : 3.47s CPU init_run : 3.69s CPU
electrons : 87.84s CPU electrons : 92.17s CPU
electrons : 87.84s CPU electrons : 92.17s CPU
c_bands : 72.16s CPU ( 9 calls, 8.018 s avg) c_bands : 76.74s CPU ( 9 calls, 8.527 s avg)
sum_band : 14.11s CPU ( 9 calls, 1.568 s avg) sum_band : 13.89s CPU ( 9 calls, 1.543 s avg)
v_of_rho : 0.20s CPU ( 10 calls, 0.020 s avg) v_of_rho : 0.19s CPU ( 10 calls, 0.019 s avg)
v_h : 0.04s CPU ( 10 calls, 0.004 s avg) v_h : 0.04s CPU ( 10 calls, 0.004 s avg)
v_xc : 0.16s CPU ( 10 calls, 0.016 s avg) v_xc : 0.15s CPU ( 10 calls, 0.015 s avg)
newd : 0.86s CPU ( 10 calls, 0.086 s avg) newd : 0.86s CPU ( 10 calls, 0.086 s avg)
mix_rho : 0.02s CPU ( 9 calls, 0.002 s avg) mix_rho : 0.03s CPU ( 9 calls, 0.003 s avg)
c_bands : 72.16s CPU ( 9 calls, 8.018 s avg) c_bands : 76.74s CPU ( 9 calls, 8.527 s avg)
init_us_2 : 0.31s CPU ( 1121 calls, 0.000 s avg) init_us_2 : 0.27s CPU ( 1121 calls, 0.000 s avg)
ccgdiagg : 53.26s CPU ( 531 calls, 0.100 s avg) ccgdiagg : 57.77s CPU ( 531 calls, 0.109 s avg)
sum_band : 14.11s CPU ( 9 calls, 1.568 s avg) sum_band : 13.89s CPU ( 9 calls, 1.543 s avg)
becsum : 0.15s CPU ( 531 calls, 0.000 s avg) becsum : 0.22s CPU ( 531 calls, 0.000 s avg)
addusdens : 1.01s CPU ( 9 calls, 0.112 s avg) addusdens : 1.05s CPU ( 9 calls, 0.117 s avg)
wfcrot1 : 21.00s CPU ( 531 calls, 0.040 s avg) wfcrot1 : 21.19s CPU ( 531 calls, 0.040 s avg)
h_1psi : 66.10s CPU ( 38070 calls, 0.002 s avg) h_1psi : 70.81s CPU ( 38070 calls, 0.002 s avg)
s_1psi : 2.02s CPU ( 27450 calls, 0.000 s avg) s_1psi : 2.18s CPU ( 27450 calls, 0.000 s avg)
h_1psi : 66.10s CPU ( 38070 calls, 0.002 s avg) h_1psi : 70.81s CPU ( 38070 calls, 0.002 s avg)
init : 1.22s CPU ( 38070 calls, 0.000 s avg) init : 1.43s CPU ( 38070 calls, 0.000 s avg)
firstfft : 34.58s CPU ( 38070 calls, 0.001 s avg) firstfft : 36.13s CPU ( 38070 calls, 0.001 s avg)
secondfft : 20.61s CPU ( 38070 calls, 0.001 s avg) secondfft : 23.21s CPU ( 38070 calls, 0.001 s avg)
add_vuspsi : 2.98s CPU ( 38070 calls, 0.000 s avg) add_vuspsi : 3.07s CPU ( 38070 calls, 0.000 s avg)
General routines General routines
ccalbec : 2.20s CPU ( 66051 calls, 0.000 s avg) ccalbec : 2.47s CPU ( 66051 calls, 0.000 s avg)
cft3 : 0.65s CPU ( 239 calls, 0.003 s avg) cft3 : 0.79s CPU ( 239 calls, 0.003 s avg)
cft3s : 43.86s CPU ( 173596 calls, 0.000 s avg) cft3s : 46.43s CPU ( 173596 calls, 0.000 s avg)
interpolate : 0.28s CPU ( 76 calls, 0.004 s avg) interpolate : 0.33s CPU ( 76 calls, 0.004 s avg)
davcio : 0.05s CPU ( 1652 calls, 0.000 s avg) davcio : 0.01s CPU ( 1652 calls, 0.000 s avg)

121
examples/example13/reference/cu.scf.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.2cvs starts ... Program PWSCF v.3.2cvs starts ...
Today is 30Mar2007 at 3:23:47 Today is 27Jul2007 at 3:25:21
Ultrasoft (Vanderbilt) Pseudopotentials Ultrasoft (Vanderbilt) Pseudopotentials
@ -8,9 +8,6 @@
ntypx = 10 npk = 40000 lmax = 3 ntypx = 10 npk = 40000 lmax = 3
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8 nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
non-colinear magnetization allowed
Generating pointlists ... Generating pointlists ...
new r_m : 0.2917 new r_m : 0.2917
@ -20,14 +17,17 @@
unit-cell volume = 76.2053 (a.u.)^3 unit-cell volume = 76.2053 (a.u.)^3
number of atoms/cell = 1 number of atoms/cell = 1
number of atomic types = 1 number of atomic types = 1
number of electrons = 11.00
number of Kohn-Sham states= 20
kinetic-energy cutoff = 25.0000 Ry kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 300.0000 Ry charge density cutoff = 300.0000 Ry
convergence threshold = 1.0E-08 convergence threshold = 1.0E-08
beta = 0.7000 mixing beta = 0.7000
number of iterations used = 8 plain mixing number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100) Exchange-correlation = SLA PZ NOGX NOGC (1100)
Noncollinear calculation without spin-orbit Noncollinear calculation without spin-orbit
celldm(1)= 6.730000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(1)= 6.730000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
@ -48,8 +48,8 @@
l(1) = 2 l(1) = 2
l(2) = 2 l(2) = 2
l(3) = 1 l(3) = 1
Q(r) pseudized with 0 coefficients, rinner = 0.000 0.000 0.000 Q(r) pseudized with 0 coefficients
0.000 0.000
atomic species valence mass pseudopotential atomic species valence mass pseudopotential
Cu 11.00 63.55000 Cu( 1.00) Cu 11.00 63.55000 Cu( 1.00)
@ -127,8 +127,17 @@
G cutoff = 344.1848 ( 6735 G-vectors) FFT grid: ( 27, 27, 27) G cutoff = 344.1848 ( 6735 G-vectors) FFT grid: ( 27, 27, 27)
G cutoff = 114.7283 ( 1243 G-vectors) smooth grid: ( 15, 15, 15) G cutoff = 114.7283 ( 1243 G-vectors) smooth grid: ( 15, 15, 15)
nbndx = 80 nbnd = 20 natomwfc = 12 npwx = 169 Largest allocated arrays est. size (Mb) dimensions
nelec = 11.00 nkb = 13 ngl = 118 Kohn-Sham Wavefunctions 0.10 Mb ( 338, 20)
NL pseudopotentials 0.03 Mb ( 169, 13)
Each V/rho on FFT grid 0.30 Mb ( 19683)
Each G-vector array 0.05 Mb ( 6735)
G-vector shells 0.00 Mb ( 118)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.41 Mb ( 338, 80)
Each subspace H/S matrix 0.10 Mb ( 80, 80)
Each <psi_i|beta_j> matrix 0.01 Mb ( 13, 2, 20)
Arrays for rho mixing 2.40 Mb ( 19683, 8)
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
@ -142,11 +151,11 @@
polar coord.: r, theta, phi [deg] : 4.996526 90.000000 0.000000 polar coord.: r, theta, phi [deg] : 4.996526 90.000000 0.000000
============================================================================== ==============================================================================
Starting wfc are atomic + 8 random wfc Starting wfc are 12 atomic + 8 random wfc
total cpu time spent up to now is 3.66 secs total cpu time spent up to now is 3.56 secs
per-process dynamical memory: 5.9 Mb per-process dynamical memory: 7.9 Mb
Self-consistent Calculation Self-consistent Calculation
@ -163,7 +172,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 16.04 secs total cpu time spent up to now is 15.36 secs
total energy = -87.34572308 Ry total energy = -87.34572308 Ry
Harris-Foulkes estimate = -87.48172849 Ry Harris-Foulkes estimate = -87.48172849 Ry
@ -185,7 +194,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 23.43 secs total cpu time spent up to now is 21.81 secs
total energy = -87.71580213 Ry total energy = -87.71580213 Ry
Harris-Foulkes estimate = -87.94173003 Ry Harris-Foulkes estimate = -87.94173003 Ry
@ -209,7 +218,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 30.04 secs total cpu time spent up to now is 28.16 secs
total energy = -87.82273579 Ry total energy = -87.82273579 Ry
Harris-Foulkes estimate = -87.79539675 Ry Harris-Foulkes estimate = -87.79539675 Ry
@ -233,7 +242,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 37.58 secs total cpu time spent up to now is 35.35 secs
total energy = -87.83586081 Ry total energy = -87.83586081 Ry
Harris-Foulkes estimate = -87.84567915 Ry Harris-Foulkes estimate = -87.84567915 Ry
@ -255,7 +264,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 44.23 secs total cpu time spent up to now is 41.66 secs
total energy = -87.84026464 Ry total energy = -87.84026464 Ry
Harris-Foulkes estimate = -87.84018624 Ry Harris-Foulkes estimate = -87.84018624 Ry
@ -277,7 +286,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 51.67 secs total cpu time spent up to now is 48.96 secs
total energy = -87.84038531 Ry total energy = -87.84038531 Ry
Harris-Foulkes estimate = -87.84037685 Ry Harris-Foulkes estimate = -87.84037685 Ry
@ -299,7 +308,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 58.36 secs total cpu time spent up to now is 55.42 secs
total energy = -87.84038823 Ry total energy = -87.84038823 Ry
Harris-Foulkes estimate = -87.84038779 Ry Harris-Foulkes estimate = -87.84038779 Ry
@ -317,11 +326,11 @@
charge : 9.813861 charge : 9.813861
magnetization : -0.000101 0.000000 0.000000 magnetization : -0.000101 0.000000 0.000000
magnetization/charge: -0.000010 0.000000 0.000000 magnetization/charge: -0.000010 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.000101 90.000000 -180.000000 polar coord.: r, theta, phi [deg] : 0.000101 90.000000 180.000000
============================================================================== ==============================================================================
total cpu time spent up to now is 65.64 secs total cpu time spent up to now is 62.36 secs
End of self-consistent calculation End of self-consistent calculation
@ -700,49 +709,49 @@
Writing output data file cu.save Writing output data file cu.save
PWSCF : 1m 5.81s CPU time, 1m14.30s wall time PWSCF : 1m 2.53s CPU time, 1m13.93s wall time
init_run : 3.63s CPU init_run : 3.53s CPU
electrons : 61.98s CPU electrons : 58.80s CPU
electrons : 61.98s CPU electrons : 58.80s CPU
c_bands : 47.16s CPU ( 8 calls, 5.895 s avg) c_bands : 45.58s CPU ( 8 calls, 5.698 s avg)
sum_band : 13.51s CPU ( 8 calls, 1.689 s avg) sum_band : 11.98s CPU ( 8 calls, 1.497 s avg)
v_of_rho : 0.16s CPU ( 9 calls, 0.018 s avg) v_of_rho : 0.14s CPU ( 9 calls, 0.016 s avg)
v_h : 0.03s CPU ( 9 calls, 0.003 s avg) v_h : 0.02s CPU ( 9 calls, 0.002 s avg)
v_xc : 0.13s CPU ( 9 calls, 0.014 s avg) v_xc : 0.12s CPU ( 9 calls, 0.013 s avg)
newd : 0.73s CPU ( 9 calls, 0.081 s avg) newd : 0.72s CPU ( 9 calls, 0.080 s avg)
mix_rho : 0.03s CPU ( 8 calls, 0.004 s avg) mix_rho : 0.02s CPU ( 8 calls, 0.003 s avg)
c_bands : 47.16s CPU ( 8 calls, 5.895 s avg) c_bands : 45.58s CPU ( 8 calls, 5.698 s avg)
init_us_2 : 0.22s CPU ( 1003 calls, 0.000 s avg) init_us_2 : 0.19s CPU ( 1003 calls, 0.000 s avg)
cegterg : 46.73s CPU ( 472 calls, 0.099 s avg) cegterg : 45.21s CPU ( 472 calls, 0.096 s avg)
sum_band : 13.51s CPU ( 8 calls, 1.689 s avg) sum_band : 11.98s CPU ( 8 calls, 1.497 s avg)
becsum : 0.17s CPU ( 472 calls, 0.000 s avg) becsum : 0.13s CPU ( 472 calls, 0.000 s avg)
addusdens : 0.93s CPU ( 8 calls, 0.116 s avg) addusdens : 0.83s CPU ( 8 calls, 0.104 s avg)
wfcrot : 2.41s CPU ( 59 calls, 0.041 s avg) wfcrot : 2.16s CPU ( 59 calls, 0.037 s avg)
cegterg : 46.73s CPU ( 472 calls, 0.099 s avg) cegterg : 45.21s CPU ( 472 calls, 0.096 s avg)
h_psi : 37.40s CPU ( 1552 calls, 0.024 s avg) h_psi : 37.76s CPU ( 1552 calls, 0.024 s avg)
g_psi : 0.27s CPU ( 1021 calls, 0.000 s avg) g_psi : 0.27s CPU ( 1021 calls, 0.000 s avg)
overlap : 2.15s CPU ( 1021 calls, 0.002 s avg) overlap : 1.26s CPU ( 1021 calls, 0.001 s avg)
diaghg : 4.68s CPU ( 1493 calls, 0.003 s avg) diaghg : 4.53s CPU ( 1493 calls, 0.003 s avg)
update : 1.29s CPU ( 1021 calls, 0.001 s avg) update : 1.13s CPU ( 1021 calls, 0.001 s avg)
last : 0.95s CPU ( 474 calls, 0.002 s avg) last : 0.52s CPU ( 474 calls, 0.001 s avg)
h_psi : 37.40s CPU ( 1552 calls, 0.024 s avg) h_psi : 37.76s CPU ( 1552 calls, 0.024 s avg)
init : 0.61s CPU ( 1552 calls, 0.000 s avg) init : 0.41s CPU ( 1552 calls, 0.000 s avg)
firstfft : 21.80s CPU ( 23007 calls, 0.001 s avg) firstfft : 21.19s CPU ( 23007 calls, 0.001 s avg)
secondfft : 11.39s CPU ( 23007 calls, 0.000 s avg) secondfft : 12.33s CPU ( 23007 calls, 0.001 s avg)
add_vuspsi : 0.76s CPU ( 1552 calls, 0.000 s avg) add_vuspsi : 0.74s CPU ( 1552 calls, 0.000 s avg)
s_psi : 0.92s CPU ( 1552 calls, 0.001 s avg) s_psi : 0.81s CPU ( 1552 calls, 0.001 s avg)
General routines General routines
ccalbec : 0.76s CPU ( 2024 calls, 0.000 s avg) ccalbec : 0.55s CPU ( 2024 calls, 0.000 s avg)
cft3 : 0.68s CPU ( 214 calls, 0.003 s avg) cft3 : 0.55s CPU ( 214 calls, 0.003 s avg)
cft3s : 27.91s CPU ( 110976 calls, 0.000 s avg) cft3s : 27.27s CPU ( 110976 calls, 0.000 s avg)
interpolate : 0.32s CPU ( 68 calls, 0.005 s avg) interpolate : 0.26s CPU ( 68 calls, 0.004 s avg)
davcio : 0.00s CPU ( 1475 calls, 0.000 s avg) davcio : 0.03s CPU ( 1475 calls, 0.000 s avg)

141
examples/example13/reference/fe.angl.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.2cvs starts ... Program PWSCF v.3.2cvs starts ...
Today is 30Mar2007 at 3:20:48 Today is 27Jul2007 at 3:21:38
Ultrasoft (Vanderbilt) Pseudopotentials Ultrasoft (Vanderbilt) Pseudopotentials
@ -8,9 +8,6 @@
ntypx = 10 npk = 40000 lmax = 3 ntypx = 10 npk = 40000 lmax = 3
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8 nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
non-colinear magnetization allowed
Generating pointlists ... Generating pointlists ...
new r_m : 0.3572 new r_m : 0.3572
@ -20,14 +17,17 @@
unit-cell volume = 70.9958 (a.u.)^3 unit-cell volume = 70.9958 (a.u.)^3
number of atoms/cell = 1 number of atoms/cell = 1
number of atomic types = 1 number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 16
kinetic-energy cutoff = 25.0000 Ry kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 200.0000 Ry charge density cutoff = 200.0000 Ry
convergence threshold = 1.0E-08 convergence threshold = 1.0E-08
beta = 0.2000 mixing beta = 0.2000
number of iterations used = 8 plain mixing number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100) Exchange-correlation = SLA PZ NOGX NOGC (1100)
Noncollinear calculation without spin-orbit Noncollinear calculation without spin-orbit
celldm(1)= 5.217000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(1)= 5.217000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
@ -51,8 +51,8 @@
l(4) = 1 l(4) = 1
l(5) = 2 l(5) = 2
l(6) = 2 l(6) = 2
Q(r) pseudized with 0 coefficients, rinner = 0.000 0.000 0.000 Q(r) pseudized with 0 coefficients
0.000 0.000
atomic species valence mass pseudopotential atomic species valence mass pseudopotential
Fe 8.00 55.84700 Fe( 1.00) Fe 8.00 55.84700 Fe( 1.00)
@ -93,8 +93,17 @@
G cutoff = 137.8834 ( 3367 G-vectors) FFT grid: ( 24, 24, 24) G cutoff = 137.8834 ( 3367 G-vectors) FFT grid: ( 24, 24, 24)
G cutoff = 68.9417 ( 1205 G-vectors) smooth grid: ( 15, 15, 15) G cutoff = 68.9417 ( 1205 G-vectors) smooth grid: ( 15, 15, 15)
nbndx = 64 nbnd = 16 natomwfc = 12 npwx = 156 Largest allocated arrays est. size (Mb) dimensions
nelec = 8.00 nkb = 18 ngl = 64 Kohn-Sham Wavefunctions 0.08 Mb ( 312, 16)
NL pseudopotentials 0.04 Mb ( 156, 18)
Each V/rho on FFT grid 0.21 Mb ( 13824)
Each G-vector array 0.03 Mb ( 3367)
G-vector shells 0.00 Mb ( 64)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.30 Mb ( 312, 64)
Each subspace H/S matrix 0.06 Mb ( 64, 64)
Each <psi_i|beta_j> matrix 0.01 Mb ( 18, 2, 16)
Arrays for rho mixing 1.69 Mb ( 13824, 8)
Check: negative/imaginary core charge= -0.000013 0.000000 Check: negative/imaginary core charge= -0.000013 0.000000
@ -112,11 +121,11 @@
constrained theta [deg] : 90.000000 constrained theta [deg] : 90.000000
============================================================================== ==============================================================================
Starting wfc are atomic + 4 random wfc 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 1.82 secs
per-process dynamical memory: 4.7 Mb per-process dynamical memory: 6.5 Mb
Self-consistent Calculation Self-consistent Calculation
@ -135,7 +144,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 4.69 secs total cpu time spent up to now is 4.34 secs
total energy = -55.69286459 Ry total energy = -55.69286459 Ry
Harris-Foulkes estimate = -55.74057525 Ry Harris-Foulkes estimate = -55.74057525 Ry
@ -160,7 +169,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 6.54 secs total cpu time spent up to now is 6.00 secs
total energy = -55.67993267 Ry total energy = -55.67993267 Ry
Harris-Foulkes estimate = -55.70225620 Ry Harris-Foulkes estimate = -55.70225620 Ry
@ -185,7 +194,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 8.60 secs total cpu time spent up to now is 7.82 secs
total energy = -55.69823123 Ry total energy = -55.69823123 Ry
Harris-Foulkes estimate = -55.69349333 Ry Harris-Foulkes estimate = -55.69349333 Ry
@ -210,7 +219,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 11.26 secs total cpu time spent up to now is 9.61 secs
total energy = -55.69935679 Ry total energy = -55.69935679 Ry
Harris-Foulkes estimate = -55.69891819 Ry Harris-Foulkes estimate = -55.69891819 Ry
@ -235,7 +244,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 13.41 secs total cpu time spent up to now is 11.58 secs
total energy = -55.69964890 Ry total energy = -55.69964890 Ry
Harris-Foulkes estimate = -55.69965796 Ry Harris-Foulkes estimate = -55.69965796 Ry
@ -260,7 +269,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 15.92 secs total cpu time spent up to now is 13.87 secs
total energy = -55.69967564 Ry total energy = -55.69967564 Ry
Harris-Foulkes estimate = -55.69967638 Ry Harris-Foulkes estimate = -55.69967638 Ry
@ -285,7 +294,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 17.81 secs total cpu time spent up to now is 15.51 secs
total energy = -55.69966283 Ry total energy = -55.69966283 Ry
Harris-Foulkes estimate = -55.69967769 Ry Harris-Foulkes estimate = -55.69967769 Ry
@ -310,7 +319,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 19.89 secs total cpu time spent up to now is 17.46 secs
total energy = -55.69968203 Ry total energy = -55.69968203 Ry
Harris-Foulkes estimate = -55.69968283 Ry Harris-Foulkes estimate = -55.69968283 Ry
@ -335,7 +344,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 21.86 secs total cpu time spent up to now is 19.26 secs
total energy = -55.69968314 Ry total energy = -55.69968314 Ry
Harris-Foulkes estimate = -55.69968289 Ry Harris-Foulkes estimate = -55.69968289 Ry
@ -360,7 +369,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 23.81 secs total cpu time spent up to now is 21.00 secs
total energy = -55.69968367 Ry total energy = -55.69968367 Ry
Harris-Foulkes estimate = -55.69968332 Ry Harris-Foulkes estimate = -55.69968332 Ry
@ -385,7 +394,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 25.63 secs total cpu time spent up to now is 22.68 secs
total energy = -55.69968392 Ry total energy = -55.69968392 Ry
Harris-Foulkes estimate = -55.69968369 Ry Harris-Foulkes estimate = -55.69968369 Ry
@ -410,7 +419,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 27.50 secs total cpu time spent up to now is 24.40 secs
total energy = -55.69968407 Ry total energy = -55.69968407 Ry
Harris-Foulkes estimate = -55.69968392 Ry Harris-Foulkes estimate = -55.69968392 Ry
@ -435,7 +444,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 29.30 secs total cpu time spent up to now is 26.08 secs
total energy = -55.69968417 Ry total energy = -55.69968417 Ry
Harris-Foulkes estimate = -55.69968407 Ry Harris-Foulkes estimate = -55.69968407 Ry
@ -460,7 +469,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 31.17 secs total cpu time spent up to now is 27.81 secs
total energy = -55.69968423 Ry total energy = -55.69968423 Ry
Harris-Foulkes estimate = -55.69968417 Ry Harris-Foulkes estimate = -55.69968417 Ry
@ -485,7 +494,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 33.03 secs total cpu time spent up to now is 29.53 secs
total energy = -55.69968427 Ry total energy = -55.69968427 Ry
Harris-Foulkes estimate = -55.69968423 Ry Harris-Foulkes estimate = -55.69968423 Ry
@ -510,7 +519,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 34.91 secs total cpu time spent up to now is 31.26 secs
total energy = -55.69968429 Ry total energy = -55.69968429 Ry
Harris-Foulkes estimate = -55.69968427 Ry Harris-Foulkes estimate = -55.69968427 Ry
@ -535,7 +544,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 36.78 secs total cpu time spent up to now is 32.97 secs
total energy = -55.69968431 Ry total energy = -55.69968431 Ry
Harris-Foulkes estimate = -55.69968429 Ry Harris-Foulkes estimate = -55.69968429 Ry
@ -560,7 +569,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 38.66 secs total cpu time spent up to now is 34.68 secs
total energy = -55.69968432 Ry total energy = -55.69968432 Ry
Harris-Foulkes estimate = -55.69968431 Ry Harris-Foulkes estimate = -55.69968431 Ry
@ -585,7 +594,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 40.52 secs total cpu time spent up to now is 36.36 secs
total energy = -55.69968433 Ry total energy = -55.69968433 Ry
Harris-Foulkes estimate = -55.69968432 Ry Harris-Foulkes estimate = -55.69968432 Ry
@ -610,7 +619,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 42.35 secs total cpu time spent up to now is 38.04 secs
End of self-consistent calculation End of self-consistent calculation
@ -734,7 +743,7 @@
one-electron contribution = 8.92933473 Ry one-electron contribution = 8.92933473 Ry
hartree contribution = 6.13359167 Ry hartree contribution = 6.13359167 Ry
xc contribution = -26.12188840 Ry xc contribution = -26.12188839 Ry
ewald contribution = -44.64461207 Ry ewald contribution = -44.64461207 Ry
smearing contrib. (-TS) = 0.00388973 Ry smearing contrib. (-TS) = 0.00388973 Ry
@ -746,49 +755,49 @@
Writing output data file fe.save Writing output data file fe.save
PWSCF : 42.43s CPU time, 54.23s wall time PWSCF : 38.11s CPU time, 53.64s wall time
init_run : 1.73s CPU init_run : 1.75s CPU
electrons : 40.54s CPU electrons : 36.22s CPU
electrons : 40.54s CPU electrons : 36.22s CPU
c_bands : 29.41s CPU ( 20 calls, 1.470 s avg) c_bands : 25.24s CPU ( 20 calls, 1.262 s avg)
sum_band : 8.73s CPU ( 20 calls, 0.437 s avg) sum_band : 8.66s CPU ( 20 calls, 0.433 s avg)
v_of_rho : 0.33s CPU ( 21 calls, 0.016 s avg) v_of_rho : 0.33s CPU ( 21 calls, 0.016 s avg)
v_h : 0.08s CPU ( 21 calls, 0.004 s avg) v_h : 0.08s CPU ( 21 calls, 0.004 s avg)
v_xc : 0.23s CPU ( 21 calls, 0.011 s avg) v_xc : 0.24s CPU ( 21 calls, 0.011 s avg)
newd : 1.18s CPU ( 21 calls, 0.056 s avg) newd : 1.10s CPU ( 21 calls, 0.052 s avg)
mix_rho : 0.06s CPU ( 20 calls, 0.003 s avg) mix_rho : 0.05s CPU ( 20 calls, 0.002 s avg)
c_bands : 29.41s CPU ( 20 calls, 1.470 s avg) c_bands : 25.24s CPU ( 20 calls, 1.262 s avg)
init_us_2 : 0.21s CPU ( 902 calls, 0.000 s avg) init_us_2 : 0.18s CPU ( 902 calls, 0.000 s avg)
cegterg : 28.86s CPU ( 440 calls, 0.066 s avg) cegterg : 24.66s CPU ( 440 calls, 0.056 s avg)
sum_band : 8.73s CPU ( 20 calls, 0.437 s avg) sum_band : 8.66s CPU ( 20 calls, 0.433 s avg)
becsum : 0.27s CPU ( 440 calls, 0.001 s avg) becsum : 0.26s CPU ( 440 calls, 0.001 s avg)
addusdens : 1.87s CPU ( 20 calls, 0.093 s avg) addusdens : 1.87s CPU ( 20 calls, 0.093 s avg)
wfcrot : 0.55s CPU ( 22 calls, 0.025 s avg) wfcrot : 0.52s CPU ( 22 calls, 0.024 s avg)
cegterg : 28.86s CPU ( 440 calls, 0.066 s avg) cegterg : 24.66s CPU ( 440 calls, 0.056 s avg)
h_psi : 23.78s CPU ( 1205 calls, 0.020 s avg) h_psi : 20.63s CPU ( 1205 calls, 0.017 s avg)
g_psi : 0.12s CPU ( 743 calls, 0.000 s avg) g_psi : 0.20s CPU ( 743 calls, 0.000 s avg)
overlap : 1.04s CPU ( 743 calls, 0.001 s avg) overlap : 0.60s CPU ( 743 calls, 0.001 s avg)
diaghg : 1.87s CPU ( 1183 calls, 0.002 s avg) diaghg : 1.64s CPU ( 1183 calls, 0.001 s avg)
update : 0.56s CPU ( 743 calls, 0.001 s avg) update : 0.41s CPU ( 743 calls, 0.001 s avg)
last : 0.36s CPU ( 440 calls, 0.001 s avg) last : 0.29s CPU ( 440 calls, 0.001 s avg)
h_psi : 23.78s CPU ( 1205 calls, 0.020 s avg) h_psi : 20.63s CPU ( 1205 calls, 0.017 s avg)
init : 0.54s CPU ( 1205 calls, 0.000 s avg) init : 0.30s CPU ( 1205 calls, 0.000 s avg)
firstfft : 11.50s CPU ( 15699 calls, 0.001 s avg) firstfft : 10.25s CPU ( 15699 calls, 0.001 s avg)
secondfft : 8.91s CPU ( 15699 calls, 0.001 s avg) secondfft : 7.72s CPU ( 15699 calls, 0.000 s avg)
add_vuspsi : 0.80s CPU ( 1205 calls, 0.001 s avg) add_vuspsi : 0.58s CPU ( 1205 calls, 0.000 s avg)
s_psi : 0.93s CPU ( 1205 calls, 0.001 s avg) s_psi : 0.70s CPU ( 1205 calls, 0.001 s avg)
General routines General routines
ccalbec : 0.70s CPU ( 1645 calls, 0.000 s avg) ccalbec : 0.40s CPU ( 1645 calls, 0.000 s avg)
cft3 : 0.92s CPU ( 515 calls, 0.002 s avg) cft3 : 1.05s CPU ( 515 calls, 0.002 s avg)
cft3s : 20.46s CPU ( 77040 calls, 0.000 s avg) cft3s : 17.60s CPU ( 77040 calls, 0.000 s avg)
interpolate : 0.46s CPU ( 164 calls, 0.003 s avg) interpolate : 0.43s CPU ( 164 calls, 0.003 s avg)
davcio : 0.01s CPU ( 1342 calls, 0.000 s avg) davcio : 0.02s CPU ( 1342 calls, 0.000 s avg)

88
examples/example13/reference/fe.band.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.2cvs starts ... Program PWSCF v.3.2cvs starts ...
Today is 30Mar2007 at 3:17:49 Today is 27Jul2007 at 3:18:40
Ultrasoft (Vanderbilt) Pseudopotentials Ultrasoft (Vanderbilt) Pseudopotentials
@ -8,9 +8,6 @@
ntypx = 10 npk = 40000 lmax = 3 ntypx = 10 npk = 40000 lmax = 3
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8 nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
non-colinear magnetization allowed
Generating pointlists ... Generating pointlists ...
new r_m : 0.3572 new r_m : 0.3572
@ -20,14 +17,17 @@
unit-cell volume = 70.9958 (a.u.)^3 unit-cell volume = 70.9958 (a.u.)^3
number of atoms/cell = 1 number of atoms/cell = 1
number of atomic types = 1 number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 16
kinetic-energy cutoff = 25.0000 Ry kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 200.0000 Ry charge density cutoff = 200.0000 Ry
convergence threshold = 1.0E-08 convergence threshold = 1.0E-08
beta = 0.2000 mixing beta = 0.2000
number of iterations used = 8 plain mixing number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100) Exchange-correlation = SLA PZ NOGX NOGC (1100)
Noncollinear calculation without spin-orbit Noncollinear calculation without spin-orbit
celldm(1)= 5.217000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(1)= 5.217000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
@ -51,8 +51,8 @@
l(4) = 1 l(4) = 1
l(5) = 2 l(5) = 2
l(6) = 2 l(6) = 2
Q(r) pseudized with 0 coefficients, rinner = 0.000 0.000 0.000 Q(r) pseudized with 0 coefficients
0.000 0.000
atomic species valence mass pseudopotential atomic species valence mass pseudopotential
Fe 8.00 55.84700 Fe( 1.00) Fe 8.00 55.84700 Fe( 1.00)
@ -99,25 +99,35 @@
G cutoff = 137.8834 ( 3367 G-vectors) FFT grid: ( 24, 24, 24) G cutoff = 137.8834 ( 3367 G-vectors) FFT grid: ( 24, 24, 24)
G cutoff = 68.9417 ( 1205 G-vectors) smooth grid: ( 15, 15, 15) G cutoff = 68.9417 ( 1205 G-vectors) smooth grid: ( 15, 15, 15)
nbndx = 64 nbnd = 16 natomwfc = 12 npwx = 164 Largest allocated arrays est. size (Mb) dimensions
nelec = 8.00 nkb = 18 ngl = 64 Kohn-Sham Wavefunctions 0.08 Mb ( 328, 16)
NL pseudopotentials 0.05 Mb ( 164, 18)
Each V/rho on FFT grid 0.21 Mb ( 13824)
Each G-vector array 0.03 Mb ( 3367)
G-vector shells 0.00 Mb ( 64)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.32 Mb ( 328, 64)
Each subspace H/S matrix 0.06 Mb ( 64, 64)
Each <psi_i|beta_j> matrix 0.01 Mb ( 18, 2, 16)
Arrays for rho mixing 1.69 Mb ( 13824, 8)
Check: negative/imaginary core charge= -0.000013 0.000000 Check: negative/imaginary core charge= -0.000013 0.000000
The potential is recalculated from file : The potential is recalculated from file :
fe.save/charge-density.xml fe.save/charge-density.xml
Starting wfc are atomic + 4 random wfc Starting wfc are 12 atomic + 4 random wfc
total cpu time spent up to now is 1.24 secs total cpu time spent up to now is 1.30 secs
per-process dynamical memory: 4.6 Mb per-process dynamical memory: 4.6 Mb
Band Structure Calculation Band Structure Calculation
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.25E-10, avg # of iterations = 25.2 ethr = 1.25E-10, avg # of iterations = 25.2
total cpu time spent up to now is 16.30 secs total cpu time spent up to now is 15.35 secs
End of band structure calculation End of band structure calculation
@ -263,44 +273,44 @@
Writing output data file fe.save Writing output data file fe.save
PWSCF : 16.34s CPU time, 17.47s wall time PWSCF : 15.43s CPU time, 16.90s wall time
init_run : 1.16s CPU init_run : 1.22s CPU
electrons : 15.06s CPU electrons : 14.05s CPU
electrons : 15.06s CPU electrons : 14.05s CPU
c_bands : 15.06s CPU c_bands : 14.05s CPU
v_of_rho : 0.01s CPU v_of_rho : 0.01s CPU
v_h : 0.00s CPU v_h : 0.00s CPU
v_xc : 0.01s CPU v_xc : 0.01s CPU
newd : 0.05s CPU newd : 0.04s CPU
c_bands : 15.06s CPU c_bands : 14.05s CPU
init_us_2 : 0.00s CPU ( 28 calls, 0.000 s avg) init_us_2 : 0.01s CPU ( 28 calls, 0.000 s avg)
cegterg : 14.30s CPU ( 49 calls, 0.292 s avg) cegterg : 13.25s CPU ( 49 calls, 0.270 s avg)
wfcrot : 0.70s CPU ( 28 calls, 0.025 s avg) wfcrot : 0.72s CPU ( 28 calls, 0.026 s avg)
cegterg : 14.30s CPU ( 49 calls, 0.292 s avg) cegterg : 13.25s CPU ( 49 calls, 0.270 s avg)
h_psi : 9.70s CPU ( 782 calls, 0.012 s avg) h_psi : 9.39s CPU ( 782 calls, 0.012 s avg)
g_psi : 0.15s CPU ( 705 calls, 0.000 s avg) g_psi : 0.05s CPU ( 705 calls, 0.000 s avg)
overlap : 0.99s CPU ( 705 calls, 0.001 s avg) overlap : 0.72s CPU ( 705 calls, 0.001 s avg)
diaghg : 2.17s CPU ( 733 calls, 0.003 s avg) diaghg : 2.37s CPU ( 733 calls, 0.003 s avg)
update : 0.72s CPU ( 705 calls, 0.001 s avg) update : 0.59s CPU ( 705 calls, 0.001 s avg)
last : 0.67s CPU ( 138 calls, 0.005 s avg) last : 0.35s CPU ( 138 calls, 0.003 s avg)
h_psi : 9.70s CPU ( 782 calls, 0.012 s avg) h_psi : 9.39s CPU ( 782 calls, 0.012 s avg)
init : 0.26s CPU ( 782 calls, 0.000 s avg) init : 0.20s CPU ( 782 calls, 0.000 s avg)
firstfft : 4.73s CPU ( 6834 calls, 0.001 s avg) firstfft : 4.50s CPU ( 6834 calls, 0.001 s avg)
secondfft : 3.51s CPU ( 6834 calls, 0.001 s avg) secondfft : 3.54s CPU ( 6834 calls, 0.001 s avg)
add_vuspsi : 0.24s CPU ( 782 calls, 0.000 s avg) add_vuspsi : 0.37s CPU ( 782 calls, 0.000 s avg)
s_psi : 0.35s CPU ( 782 calls, 0.000 s avg) s_psi : 0.30s CPU ( 782 calls, 0.000 s avg)
General routines General routines
ccalbec : 0.24s CPU ( 782 calls, 0.000 s avg) ccalbec : 0.19s CPU ( 782 calls, 0.000 s avg)
cft3 : 0.05s CPU ( 15 calls, 0.003 s avg) cft3 : 0.02s CPU ( 15 calls, 0.001 s avg)
cft3s : 6.95s CPU ( 27340 calls, 0.000 s avg) cft3s : 6.54s CPU ( 27340 calls, 0.000 s avg)
interpolate : 0.02s CPU ( 4 calls, 0.005 s avg) interpolate : 0.01s CPU ( 4 calls, 0.003 s avg)
davcio : 0.00s CPU ( 28 calls, 0.000 s avg) davcio : 0.00s CPU ( 28 calls, 0.000 s avg)

179
examples/example13/reference/fe.pen.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.2cvs starts ... Program PWSCF v.3.2cvs starts ...
Today is 30Mar2007 at 3:18: 6 Today is 27Jul2007 at 3:18:57
Ultrasoft (Vanderbilt) Pseudopotentials Ultrasoft (Vanderbilt) Pseudopotentials
@ -8,9 +8,6 @@
ntypx = 10 npk = 40000 lmax = 3 ntypx = 10 npk = 40000 lmax = 3
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8 nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
non-colinear magnetization allowed
Generating pointlists ... Generating pointlists ...
new r_m : 0.3572 new r_m : 0.3572
@ -20,14 +17,17 @@
unit-cell volume = 70.9958 (a.u.)^3 unit-cell volume = 70.9958 (a.u.)^3
number of atoms/cell = 1 number of atoms/cell = 1
number of atomic types = 1 number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 16
kinetic-energy cutoff = 25.0000 Ry kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 200.0000 Ry charge density cutoff = 200.0000 Ry
convergence threshold = 1.0E-08 convergence threshold = 1.0E-08
beta = 0.2000 mixing beta = 0.2000
number of iterations used = 8 plain mixing number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100) Exchange-correlation = SLA PZ NOGX NOGC (1100)
Noncollinear calculation without spin-orbit Noncollinear calculation without spin-orbit
celldm(1)= 5.217000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(1)= 5.217000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
@ -51,8 +51,8 @@
l(4) = 1 l(4) = 1
l(5) = 2 l(5) = 2
l(6) = 2 l(6) = 2
Q(r) pseudized with 0 coefficients, rinner = 0.000 0.000 0.000 Q(r) pseudized with 0 coefficients
0.000 0.000
atomic species valence mass pseudopotential atomic species valence mass pseudopotential
Fe 8.00 55.84700 Fe( 1.00) Fe 8.00 55.84700 Fe( 1.00)
@ -141,8 +141,17 @@
G cutoff = 137.8834 ( 3367 G-vectors) FFT grid: ( 24, 24, 24) G cutoff = 137.8834 ( 3367 G-vectors) FFT grid: ( 24, 24, 24)
G cutoff = 68.9417 ( 1205 G-vectors) smooth grid: ( 15, 15, 15) G cutoff = 68.9417 ( 1205 G-vectors) smooth grid: ( 15, 15, 15)
nbndx = 64 nbnd = 16 natomwfc = 12 npwx = 156 Largest allocated arrays est. size (Mb) dimensions
nelec = 8.00 nkb = 18 ngl = 64 Kohn-Sham Wavefunctions 0.08 Mb ( 312, 16)
NL pseudopotentials 0.04 Mb ( 156, 18)
Each V/rho on FFT grid 0.21 Mb ( 13824)
Each G-vector array 0.03 Mb ( 3367)
G-vector shells 0.00 Mb ( 64)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.30 Mb ( 312, 64)
Each subspace H/S matrix 0.06 Mb ( 64, 64)
Each <psi_i|beta_j> matrix 0.01 Mb ( 18, 2, 16)
Arrays for rho mixing 1.69 Mb ( 13824, 8)
Check: negative/imaginary core charge= -0.000013 0.000000 Check: negative/imaginary core charge= -0.000013 0.000000
@ -160,11 +169,11 @@
constrained moment : 0.498097 0.000000 0.043578 constrained moment : 0.498097 0.000000 0.043578
============================================================================== ==============================================================================
Starting wfc are atomic + 4 random wfc Starting wfc are 12 atomic + 4 random wfc
total cpu time spent up to now is 2.95 secs total cpu time spent up to now is 3.06 secs
per-process dynamical memory: 4.7 Mb per-process dynamical memory: 6.5 Mb
Self-consistent Calculation Self-consistent Calculation
@ -183,7 +192,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 10.77 secs total cpu time spent up to now is 10.84 secs
total energy = -55.70590740 Ry total energy = -55.70590740 Ry
Harris-Foulkes estimate = -55.76528546 Ry Harris-Foulkes estimate = -55.76528546 Ry
@ -208,7 +217,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 15.90 secs total cpu time spent up to now is 15.76 secs
total energy = -55.68122152 Ry total energy = -55.68122152 Ry
Harris-Foulkes estimate = -55.71643991 Ry Harris-Foulkes estimate = -55.71643991 Ry
@ -233,7 +242,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 21.63 secs total cpu time spent up to now is 21.38 secs
total energy = -55.69773093 Ry total energy = -55.69773093 Ry
Harris-Foulkes estimate = -55.69838632 Ry Harris-Foulkes estimate = -55.69838632 Ry
@ -258,7 +267,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 28.84 secs total cpu time spent up to now is 28.36 secs
total energy = -55.69212900 Ry total energy = -55.69212900 Ry
Harris-Foulkes estimate = -55.69901710 Ry Harris-Foulkes estimate = -55.69901710 Ry
@ -283,7 +292,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 34.44 secs total cpu time spent up to now is 34.27 secs
total energy = -55.69106478 Ry total energy = -55.69106478 Ry
Harris-Foulkes estimate = -55.69397993 Ry Harris-Foulkes estimate = -55.69397993 Ry
@ -308,7 +317,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 40.23 secs total cpu time spent up to now is 39.95 secs
total energy = -55.69053871 Ry total energy = -55.69053871 Ry
Harris-Foulkes estimate = -55.69192320 Ry Harris-Foulkes estimate = -55.69192320 Ry
@ -321,7 +330,7 @@
iteration # 7 ecut= 25.00 Ry beta=0.20 iteration # 7 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 3.00E-06, avg # of iterations = 2.9 ethr = 3.00E-06, avg # of iterations = 2.9
constraint energy (Ryd) = 1.33191616 constraint energy (Ryd) = 1.33191617
============================================================================== ==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000 atom number 1 relative position : 0.0000 0.0000 0.0000
@ -333,7 +342,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 46.64 secs total cpu time spent up to now is 46.17 secs
total energy = -55.69074095 Ry total energy = -55.69074095 Ry
Harris-Foulkes estimate = -55.69075774 Ry Harris-Foulkes estimate = -55.69075774 Ry
@ -346,7 +355,7 @@
iteration # 8 ecut= 25.00 Ry beta=0.20 iteration # 8 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.09E-06, avg # of iterations = 1.0 ethr = 1.09E-06, avg # of iterations = 1.0
constraint energy (Ryd) = 1.37216705 constraint energy (Ryd) = 1.37216685
============================================================================== ==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000 atom number 1 relative position : 0.0000 0.0000 0.0000
@ -358,7 +367,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 51.73 secs total cpu time spent up to now is 51.15 secs
total energy = -55.69095330 Ry total energy = -55.69095330 Ry
Harris-Foulkes estimate = -55.69074207 Ry Harris-Foulkes estimate = -55.69074207 Ry
@ -371,19 +380,19 @@
iteration # 9 ecut= 25.00 Ry beta=0.20 iteration # 9 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0 ethr = 1.00E-06, avg # of iterations = 1.0
constraint energy (Ryd) = 1.06332544 constraint energy (Ryd) = 1.06332566
============================================================================== ==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000 atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.404497 charge : 6.404497
magnetization : 1.525352 0.000000 0.133425 magnetization : 1.525353 0.000000 0.133425
magnetization/charge: 0.238169 0.000000 0.020833 magnetization/charge: 0.238169 0.000000 0.020833
polar coord.: r, theta, phi [deg] : 1.531177 85.000973 0.000000 polar coord.: r, theta, phi [deg] : 1.531177 85.000973 0.000000
constrained moment : 0.498097 0.000000 0.043578 constrained moment : 0.498097 0.000000 0.043578
============================================================================== ==============================================================================
total cpu time spent up to now is 56.88 secs total cpu time spent up to now is 56.07 secs
total energy = -55.68904059 Ry total energy = -55.68904059 Ry
Harris-Foulkes estimate = -55.69095729 Ry Harris-Foulkes estimate = -55.69095729 Ry
@ -396,7 +405,7 @@
iteration # 10 ecut= 25.00 Ry beta=0.20 iteration # 10 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0 ethr = 1.00E-06, avg # of iterations = 2.0
constraint energy (Ryd) = 1.33027848 constraint energy (Ryd) = 1.33027873
============================================================================== ==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000 atom number 1 relative position : 0.0000 0.0000 0.0000
@ -408,7 +417,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 63.23 secs total cpu time spent up to now is 62.13 secs
total energy = -55.69057472 Ry total energy = -55.69057472 Ry
Harris-Foulkes estimate = -55.68932296 Ry Harris-Foulkes estimate = -55.68932296 Ry
@ -421,7 +430,7 @@
iteration # 11 ecut= 25.00 Ry beta=0.20 iteration # 11 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 6.95E-07, avg # of iterations = 2.0 ethr = 6.95E-07, avg # of iterations = 2.0
constraint energy (Ryd) = 1.24583517 constraint energy (Ryd) = 1.24583510
============================================================================== ==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000 atom number 1 relative position : 0.0000 0.0000 0.0000
@ -433,7 +442,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 69.23 secs total cpu time spent up to now is 67.95 secs
total energy = -55.69030259 Ry total energy = -55.69030259 Ry
Harris-Foulkes estimate = -55.69074977 Ry Harris-Foulkes estimate = -55.69074977 Ry
@ -446,7 +455,7 @@
iteration # 12 ecut= 25.00 Ry beta=0.20 iteration # 12 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 3.89E-07, avg # of iterations = 1.0 ethr = 3.89E-07, avg # of iterations = 1.0
constraint energy (Ryd) = 1.25484185 constraint energy (Ryd) = 1.25484182
============================================================================== ==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000 atom number 1 relative position : 0.0000 0.0000 0.0000
@ -458,11 +467,11 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 74.35 secs total cpu time spent up to now is 72.82 secs
total energy = -55.69036550 Ry total energy = -55.69036550 Ry
Harris-Foulkes estimate = -55.69031897 Ry Harris-Foulkes estimate = -55.69031897 Ry
estimated scf accuracy < 0.00002837 Ry estimated scf accuracy < 0.00002838 Ry
total magnetization = 1.65 0.00 0.14 Bohr mag/cell total magnetization = 1.65 0.00 0.14 Bohr mag/cell
absolute magnetization = 1.66 Bohr mag/cell absolute magnetization = 1.66 Bohr mag/cell
@ -471,7 +480,7 @@
iteration # 13 ecut= 25.00 Ry beta=0.20 iteration # 13 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 3.55E-07, avg # of iterations = 1.0 ethr = 3.55E-07, avg # of iterations = 1.0
constraint energy (Ryd) = 1.25455692 constraint energy (Ryd) = 1.25455691
============================================================================== ==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000 atom number 1 relative position : 0.0000 0.0000 0.0000
@ -483,7 +492,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 79.47 secs total cpu time spent up to now is 77.77 secs
total energy = -55.69036547 Ry total energy = -55.69036547 Ry
Harris-Foulkes estimate = -55.69036625 Ry Harris-Foulkes estimate = -55.69036625 Ry
@ -496,7 +505,7 @@
iteration # 14 ecut= 25.00 Ry beta=0.20 iteration # 14 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.99E-07, avg # of iterations = 1.0 ethr = 1.99E-07, avg # of iterations = 1.0
constraint energy (Ryd) = 1.25409985 constraint energy (Ryd) = 1.25409984
============================================================================== ==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000 atom number 1 relative position : 0.0000 0.0000 0.0000
@ -508,7 +517,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 84.60 secs total cpu time spent up to now is 82.63 secs
total energy = -55.69036352 Ry total energy = -55.69036352 Ry
Harris-Foulkes estimate = -55.69036553 Ry Harris-Foulkes estimate = -55.69036553 Ry
@ -521,7 +530,7 @@
iteration # 15 ecut= 25.00 Ry beta=0.20 iteration # 15 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.64E-07, avg # of iterations = 1.0 ethr = 1.64E-07, avg # of iterations = 1.0
constraint energy (Ryd) = 1.25141897 constraint energy (Ryd) = 1.25141891
============================================================================== ==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000 atom number 1 relative position : 0.0000 0.0000 0.0000
@ -533,7 +542,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 89.77 secs total cpu time spent up to now is 87.64 secs
total energy = -55.69034982 Ry total energy = -55.69034982 Ry
Harris-Foulkes estimate = -55.69036354 Ry Harris-Foulkes estimate = -55.69036354 Ry
@ -546,7 +555,7 @@
iteration # 16 ecut= 25.00 Ry beta=0.20 iteration # 16 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.63E-07, avg # of iterations = 1.0 ethr = 1.63E-07, avg # of iterations = 1.0
constraint energy (Ryd) = 1.23640958 constraint energy (Ryd) = 1.23640974
============================================================================== ==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000 atom number 1 relative position : 0.0000 0.0000 0.0000
@ -558,7 +567,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 94.96 secs total cpu time spent up to now is 92.52 secs
total energy = -55.69027127 Ry total energy = -55.69027127 Ry
Harris-Foulkes estimate = -55.69034985 Ry Harris-Foulkes estimate = -55.69034985 Ry
@ -571,7 +580,7 @@
iteration # 17 ecut= 25.00 Ry beta=0.20 iteration # 17 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.37E-07, avg # of iterations = 2.0 ethr = 1.37E-07, avg # of iterations = 2.0
constraint energy (Ryd) = 1.24059962 constraint energy (Ryd) = 1.24059965
============================================================================== ==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000 atom number 1 relative position : 0.0000 0.0000 0.0000
@ -583,7 +592,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 100.73 secs total cpu time spent up to now is 98.11 secs
total energy = -55.69029504 Ry total energy = -55.69029504 Ry
Harris-Foulkes estimate = -55.69027345 Ry Harris-Foulkes estimate = -55.69027345 Ry
@ -608,7 +617,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 107.13 secs total cpu time spent up to now is 104.29 secs
total energy = -55.69029717 Ry total energy = -55.69029717 Ry
Harris-Foulkes estimate = -55.69029514 Ry Harris-Foulkes estimate = -55.69029514 Ry
@ -633,7 +642,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 112.30 secs total cpu time spent up to now is 109.27 secs
total energy = -55.69029601 Ry total energy = -55.69029601 Ry
Harris-Foulkes estimate = -55.69029718 Ry Harris-Foulkes estimate = -55.69029718 Ry
@ -658,7 +667,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 117.14 secs total cpu time spent up to now is 114.20 secs
total energy = -55.69029628 Ry total energy = -55.69029628 Ry
Harris-Foulkes estimate = -55.69029601 Ry Harris-Foulkes estimate = -55.69029601 Ry
@ -671,7 +680,7 @@
iteration # 21 ecut= 25.00 Ry beta=0.20 iteration # 21 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 5.51E-10, avg # of iterations = 1.0 ethr = 5.51E-10, avg # of iterations = 1.0
constraint energy (Ryd) = 1.24076240 constraint energy (Ryd) = 1.24076239
============================================================================== ==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000 atom number 1 relative position : 0.0000 0.0000 0.0000
@ -683,7 +692,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 122.30 secs total cpu time spent up to now is 119.10 secs
total energy = -55.69029614 Ry total energy = -55.69029614 Ry
Harris-Foulkes estimate = -55.69029628 Ry Harris-Foulkes estimate = -55.69029628 Ry
@ -708,7 +717,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 127.47 secs total cpu time spent up to now is 124.04 secs
total energy = -55.69029604 Ry total energy = -55.69029604 Ry
Harris-Foulkes estimate = -55.69029614 Ry Harris-Foulkes estimate = -55.69029614 Ry
@ -733,7 +742,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 132.65 secs total cpu time spent up to now is 128.99 secs
total energy = -55.69029625 Ry total energy = -55.69029625 Ry
Harris-Foulkes estimate = -55.69029604 Ry Harris-Foulkes estimate = -55.69029604 Ry
@ -758,7 +767,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 137.75 secs total cpu time spent up to now is 133.91 secs
End of self-consistent calculation End of self-consistent calculation
@ -1134,49 +1143,49 @@
Writing output data file fe.save Writing output data file fe.save
PWSCF : 2m17.88s CPU time, 2m41.69s wall time PWSCF : 2m14.09s CPU time, 2m41.52s wall time
init_run : 2.88s CPU init_run : 2.98s CPU
electrons : 134.81s CPU electrons : 130.85s CPU
electrons : 134.81s CPU electrons : 130.85s CPU
c_bands : 103.57s CPU ( 24 calls, 4.315 s avg) c_bands : 100.64s CPU ( 24 calls, 4.193 s avg)
sum_band : 28.31s CPU ( 24 calls, 1.180 s avg) sum_band : 27.48s CPU ( 24 calls, 1.145 s avg)
v_of_rho : 0.33s CPU ( 25 calls, 0.013 s avg) v_of_rho : 0.29s CPU ( 25 calls, 0.012 s avg)
v_h : 0.07s CPU ( 25 calls, 0.003 s avg) v_h : 0.03s CPU ( 25 calls, 0.001 s avg)
v_xc : 0.25s CPU ( 25 calls, 0.010 s avg) v_xc : 0.25s CPU ( 25 calls, 0.010 s avg)
newd : 1.40s CPU ( 25 calls, 0.056 s avg) newd : 1.33s CPU ( 25 calls, 0.053 s avg)
mix_rho : 0.09s CPU ( 24 calls, 0.004 s avg) mix_rho : 0.06s CPU ( 24 calls, 0.003 s avg)
c_bands : 103.57s CPU ( 24 calls, 4.315 s avg) c_bands : 100.64s CPU ( 24 calls, 4.193 s avg)
init_us_2 : 0.81s CPU ( 3430 calls, 0.000 s avg) init_us_2 : 0.89s CPU ( 3430 calls, 0.000 s avg)
cegterg : 101.19s CPU ( 1680 calls, 0.060 s avg) cegterg : 98.37s CPU ( 1680 calls, 0.059 s avg)
sum_band : 28.31s CPU ( 24 calls, 1.180 s avg) sum_band : 27.48s CPU ( 24 calls, 1.145 s avg)
becsum : 0.73s CPU ( 1680 calls, 0.000 s avg) becsum : 0.71s CPU ( 1680 calls, 0.000 s avg)
addusdens : 2.21s CPU ( 24 calls, 0.092 s avg) addusdens : 2.24s CPU ( 24 calls, 0.093 s avg)
wfcrot : 1.76s CPU ( 70 calls, 0.025 s avg) wfcrot : 1.73s CPU ( 70 calls, 0.025 s avg)
cegterg : 101.19s CPU ( 1680 calls, 0.060 s avg) cegterg : 98.37s CPU ( 1680 calls, 0.059 s avg)
h_psi : 81.63s CPU ( 4548 calls, 0.018 s avg) h_psi : 83.00s CPU ( 4548 calls, 0.018 s avg)
g_psi : 0.66s CPU ( 2798 calls, 0.000 s avg) g_psi : 0.62s CPU ( 2798 calls, 0.000 s avg)
overlap : 3.63s CPU ( 2798 calls, 0.001 s avg) overlap : 2.13s CPU ( 2798 calls, 0.001 s avg)
diaghg : 6.15s CPU ( 4478 calls, 0.001 s avg) diaghg : 6.23s CPU ( 4478 calls, 0.001 s avg)
update : 2.41s CPU ( 2798 calls, 0.001 s avg) update : 1.61s CPU ( 2798 calls, 0.001 s avg)
last : 1.94s CPU ( 1680 calls, 0.001 s avg) last : 1.09s CPU ( 1680 calls, 0.001 s avg)
h_psi : 81.63s CPU ( 4548 calls, 0.018 s avg) h_psi : 83.00s CPU ( 4548 calls, 0.018 s avg)
init : 2.34s CPU ( 4548 calls, 0.001 s avg) init : 1.24s CPU ( 4548 calls, 0.000 s avg)
firstfft : 40.39s CPU ( 60034 calls, 0.001 s avg) firstfft : 41.24s CPU ( 60034 calls, 0.001 s avg)
secondfft : 28.71s CPU ( 60034 calls, 0.000 s avg) secondfft : 31.04s CPU ( 60034 calls, 0.001 s avg)
add_vuspsi : 2.71s CPU ( 4548 calls, 0.001 s avg) add_vuspsi : 2.43s CPU ( 4548 calls, 0.001 s avg)
s_psi : 3.60s CPU ( 4548 calls, 0.001 s avg) s_psi : 2.83s CPU ( 4548 calls, 0.001 s avg)
General routines General routines
ccalbec : 2.93s CPU ( 6228 calls, 0.000 s avg) ccalbec : 1.60s CPU ( 6228 calls, 0.000 s avg)
cft3 : 1.18s CPU ( 615 calls, 0.002 s avg) cft3 : 1.23s CPU ( 615 calls, 0.002 s avg)
cft3s : 68.68s CPU ( 294092 calls, 0.000 s avg) cft3s : 71.35s CPU ( 294092 calls, 0.000 s avg)
interpolate : 0.52s CPU ( 196 calls, 0.003 s avg) interpolate : 0.51s CPU ( 196 calls, 0.003 s avg)
davcio : 0.11s CPU ( 5110 calls, 0.000 s avg) davcio : 0.10s CPU ( 5110 calls, 0.000 s avg)

143
examples/example13/reference/fe.scf.out
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@ -1,6 +1,6 @@
Program PWSCF v.3.2cvs starts ... Program PWSCF v.3.2cvs starts ...
Today is 30Mar2007 at 3:16:56 Today is 27Jul2007 at 3:17:47
Ultrasoft (Vanderbilt) Pseudopotentials Ultrasoft (Vanderbilt) Pseudopotentials
@ -8,9 +8,6 @@
ntypx = 10 npk = 40000 lmax = 3 ntypx = 10 npk = 40000 lmax = 3
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8 nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
non-colinear magnetization allowed
Generating pointlists ... Generating pointlists ...
new r_m : 0.3572 new r_m : 0.3572
@ -20,14 +17,17 @@
unit-cell volume = 70.9958 (a.u.)^3 unit-cell volume = 70.9958 (a.u.)^3
number of atoms/cell = 1 number of atoms/cell = 1
number of atomic types = 1 number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 16
kinetic-energy cutoff = 25.0000 Ry kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 200.0000 Ry charge density cutoff = 200.0000 Ry
convergence threshold = 1.0E-08 convergence threshold = 1.0E-08
beta = 0.2000 mixing beta = 0.2000
number of iterations used = 8 plain mixing number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100) Exchange-correlation = SLA PZ NOGX NOGC (1100)
Noncollinear calculation without spin-orbit Noncollinear calculation without spin-orbit
celldm(1)= 5.217000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(1)= 5.217000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
@ -51,8 +51,8 @@
l(4) = 1 l(4) = 1
l(5) = 2 l(5) = 2
l(6) = 2 l(6) = 2
Q(r) pseudized with 0 coefficients, rinner = 0.000 0.000 0.000 Q(r) pseudized with 0 coefficients
0.000 0.000
atomic species valence mass pseudopotential atomic species valence mass pseudopotential
Fe 8.00 55.84700 Fe( 1.00) Fe 8.00 55.84700 Fe( 1.00)
@ -93,8 +93,17 @@
G cutoff = 137.8834 ( 3367 G-vectors) FFT grid: ( 24, 24, 24) G cutoff = 137.8834 ( 3367 G-vectors) FFT grid: ( 24, 24, 24)
G cutoff = 68.9417 ( 1205 G-vectors) smooth grid: ( 15, 15, 15) G cutoff = 68.9417 ( 1205 G-vectors) smooth grid: ( 15, 15, 15)
nbndx = 64 nbnd = 16 natomwfc = 12 npwx = 156 Largest allocated arrays est. size (Mb) dimensions
nelec = 8.00 nkb = 18 ngl = 64 Kohn-Sham Wavefunctions 0.08 Mb ( 312, 16)
NL pseudopotentials 0.04 Mb ( 156, 18)
Each V/rho on FFT grid 0.21 Mb ( 13824)
Each G-vector array 0.03 Mb ( 3367)
G-vector shells 0.00 Mb ( 64)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.30 Mb ( 312, 64)
Each subspace H/S matrix 0.06 Mb ( 64, 64)
Each <psi_i|beta_j> matrix 0.01 Mb ( 18, 2, 16)
Arrays for rho mixing 1.69 Mb ( 13824, 8)
Check: negative/imaginary core charge= -0.000013 0.000000 Check: negative/imaginary core charge= -0.000013 0.000000
@ -110,11 +119,11 @@
polar coord.: r, theta, phi [deg] : 3.332318 90.000000 0.000000 polar coord.: r, theta, phi [deg] : 3.332318 90.000000 0.000000
============================================================================== ==============================================================================
Starting wfc are atomic + 4 random wfc 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 1.82 secs
per-process dynamical memory: 4.7 Mb per-process dynamical memory: 6.5 Mb
Self-consistent Calculation Self-consistent Calculation
@ -131,7 +140,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 4.57 secs total cpu time spent up to now is 4.46 secs
total energy = -55.69286459 Ry total energy = -55.69286459 Ry
Harris-Foulkes estimate = -55.74057525 Ry Harris-Foulkes estimate = -55.74057525 Ry
@ -153,7 +162,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 6.33 secs total cpu time spent up to now is 6.10 secs
total energy = -55.67993267 Ry total energy = -55.67993267 Ry
Harris-Foulkes estimate = -55.70225620 Ry Harris-Foulkes estimate = -55.70225620 Ry
@ -175,7 +184,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 8.26 secs total cpu time spent up to now is 7.47 secs
total energy = -55.69823123 Ry total energy = -55.69823123 Ry
Harris-Foulkes estimate = -55.69349333 Ry Harris-Foulkes estimate = -55.69349333 Ry
@ -197,7 +206,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 10.79 secs total cpu time spent up to now is 9.87 secs
total energy = -55.69935679 Ry total energy = -55.69935679 Ry
Harris-Foulkes estimate = -55.69891819 Ry Harris-Foulkes estimate = -55.69891819 Ry
@ -219,7 +228,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 12.85 secs total cpu time spent up to now is 11.86 secs
total energy = -55.69964890 Ry total energy = -55.69964890 Ry
Harris-Foulkes estimate = -55.69965796 Ry Harris-Foulkes estimate = -55.69965796 Ry
@ -241,7 +250,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 15.10 secs total cpu time spent up to now is 14.11 secs
total energy = -55.69967564 Ry total energy = -55.69967564 Ry
Harris-Foulkes estimate = -55.69967638 Ry Harris-Foulkes estimate = -55.69967638 Ry
@ -263,7 +272,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 16.85 secs total cpu time spent up to now is 15.80 secs
total energy = -55.69966283 Ry total energy = -55.69966283 Ry
Harris-Foulkes estimate = -55.69967769 Ry Harris-Foulkes estimate = -55.69967769 Ry
@ -285,7 +294,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 18.84 secs total cpu time spent up to now is 17.74 secs
total energy = -55.69968203 Ry total energy = -55.69968203 Ry
Harris-Foulkes estimate = -55.69968283 Ry Harris-Foulkes estimate = -55.69968283 Ry
@ -307,7 +316,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 20.72 secs total cpu time spent up to now is 19.55 secs
total energy = -55.69968314 Ry total energy = -55.69968314 Ry
Harris-Foulkes estimate = -55.69968289 Ry Harris-Foulkes estimate = -55.69968289 Ry
@ -329,7 +338,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 22.57 secs total cpu time spent up to now is 21.34 secs
total energy = -55.69968367 Ry total energy = -55.69968367 Ry
Harris-Foulkes estimate = -55.69968332 Ry Harris-Foulkes estimate = -55.69968332 Ry
@ -351,7 +360,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 24.30 secs total cpu time spent up to now is 23.03 secs
total energy = -55.69968392 Ry total energy = -55.69968392 Ry
Harris-Foulkes estimate = -55.69968369 Ry Harris-Foulkes estimate = -55.69968369 Ry
@ -373,7 +382,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 26.05 secs total cpu time spent up to now is 24.73 secs
total energy = -55.69968407 Ry total energy = -55.69968407 Ry
Harris-Foulkes estimate = -55.69968392 Ry Harris-Foulkes estimate = -55.69968392 Ry
@ -395,7 +404,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 27.83 secs total cpu time spent up to now is 26.47 secs
total energy = -55.69968417 Ry total energy = -55.69968417 Ry
Harris-Foulkes estimate = -55.69968407 Ry Harris-Foulkes estimate = -55.69968407 Ry
@ -417,7 +426,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 29.60 secs total cpu time spent up to now is 28.19 secs
total energy = -55.69968423 Ry total energy = -55.69968423 Ry
Harris-Foulkes estimate = -55.69968417 Ry Harris-Foulkes estimate = -55.69968417 Ry
@ -439,7 +448,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 31.38 secs total cpu time spent up to now is 29.91 secs
total energy = -55.69968427 Ry total energy = -55.69968427 Ry
Harris-Foulkes estimate = -55.69968423 Ry Harris-Foulkes estimate = -55.69968423 Ry
@ -461,7 +470,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 33.19 secs total cpu time spent up to now is 31.67 secs
total energy = -55.69968429 Ry total energy = -55.69968429 Ry
Harris-Foulkes estimate = -55.69968427 Ry Harris-Foulkes estimate = -55.69968427 Ry
@ -483,7 +492,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 34.99 secs total cpu time spent up to now is 33.35 secs
total energy = -55.69968431 Ry total energy = -55.69968431 Ry
Harris-Foulkes estimate = -55.69968429 Ry Harris-Foulkes estimate = -55.69968429 Ry
@ -505,7 +514,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 36.74 secs total cpu time spent up to now is 35.05 secs
total energy = -55.69968432 Ry total energy = -55.69968432 Ry
Harris-Foulkes estimate = -55.69968431 Ry Harris-Foulkes estimate = -55.69968431 Ry
@ -527,7 +536,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 38.47 secs total cpu time spent up to now is 36.77 secs
total energy = -55.69968433 Ry total energy = -55.69968433 Ry
Harris-Foulkes estimate = -55.69968432 Ry Harris-Foulkes estimate = -55.69968432 Ry
@ -549,7 +558,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 40.19 secs total cpu time spent up to now is 38.46 secs
End of self-consistent calculation End of self-consistent calculation
@ -673,7 +682,7 @@
one-electron contribution = 8.92933473 Ry one-electron contribution = 8.92933473 Ry
hartree contribution = 6.13359167 Ry hartree contribution = 6.13359167 Ry
xc contribution = -26.12188840 Ry xc contribution = -26.12188839 Ry
ewald contribution = -44.64461207 Ry ewald contribution = -44.64461207 Ry
smearing contrib. (-TS) = 0.00388973 Ry smearing contrib. (-TS) = 0.00388973 Ry
@ -684,49 +693,49 @@
Writing output data file fe.save Writing output data file fe.save
PWSCF : 40.31s CPU time, 52.47s wall time PWSCF : 38.59s CPU time, 53.26s wall time
init_run : 1.74s CPU init_run : 1.74s CPU
electrons : 38.38s CPU electrons : 36.65s CPU
electrons : 38.38s CPU electrons : 36.65s CPU
c_bands : 27.36s CPU ( 20 calls, 1.368 s avg) c_bands : 25.67s CPU ( 20 calls, 1.283 s avg)
sum_band : 8.74s CPU ( 20 calls, 0.437 s avg) sum_band : 8.69s CPU ( 20 calls, 0.434 s avg)
v_of_rho : 0.26s CPU ( 21 calls, 0.012 s avg) v_of_rho : 0.26s CPU ( 21 calls, 0.012 s avg)
v_h : 0.05s CPU ( 21 calls, 0.002 s avg) v_h : 0.06s CPU ( 21 calls, 0.003 s avg)
v_xc : 0.21s CPU ( 21 calls, 0.010 s avg) v_xc : 0.20s CPU ( 21 calls, 0.010 s avg)
newd : 1.15s CPU ( 21 calls, 0.055 s avg) newd : 1.10s CPU ( 21 calls, 0.052 s avg)
mix_rho : 0.06s CPU ( 20 calls, 0.003 s avg) mix_rho : 0.03s CPU ( 20 calls, 0.001 s avg)
c_bands : 27.36s CPU ( 20 calls, 1.368 s avg) c_bands : 25.67s CPU ( 20 calls, 1.283 s avg)
init_us_2 : 0.25s CPU ( 902 calls, 0.000 s avg) init_us_2 : 0.23s CPU ( 902 calls, 0.000 s avg)
cegterg : 26.71s CPU ( 440 calls, 0.061 s avg) cegterg : 25.02s CPU ( 440 calls, 0.057 s avg)
sum_band : 8.74s CPU ( 20 calls, 0.437 s avg) sum_band : 8.69s CPU ( 20 calls, 0.434 s avg)
becsum : 0.21s CPU ( 440 calls, 0.000 s avg) becsum : 0.14s CPU ( 440 calls, 0.000 s avg)
addusdens : 1.84s CPU ( 20 calls, 0.092 s avg) addusdens : 1.90s CPU ( 20 calls, 0.095 s avg)
wfcrot : 0.58s CPU ( 22 calls, 0.026 s avg) wfcrot : 0.52s CPU ( 22 calls, 0.024 s avg)
cegterg : 26.71s CPU ( 440 calls, 0.061 s avg) cegterg : 25.02s CPU ( 440 calls, 0.057 s avg)
h_psi : 21.85s CPU ( 1205 calls, 0.018 s avg) h_psi : 21.23s CPU ( 1205 calls, 0.018 s avg)
g_psi : 0.14s CPU ( 743 calls, 0.000 s avg) g_psi : 0.09s CPU ( 743 calls, 0.000 s avg)
overlap : 0.89s CPU ( 743 calls, 0.001 s avg) overlap : 0.59s CPU ( 743 calls, 0.001 s avg)
diaghg : 1.83s CPU ( 1183 calls, 0.002 s avg) diaghg : 1.76s CPU ( 1183 calls, 0.001 s avg)
update : 0.56s CPU ( 743 calls, 0.001 s avg) update : 0.30s CPU ( 743 calls, 0.000 s avg)
last : 0.47s CPU ( 440 calls, 0.001 s avg) last : 0.18s CPU ( 440 calls, 0.000 s avg)
h_psi : 21.85s CPU ( 1205 calls, 0.018 s avg) h_psi : 21.23s CPU ( 1205 calls, 0.018 s avg)
init : 0.60s CPU ( 1205 calls, 0.000 s avg) init : 0.37s CPU ( 1205 calls, 0.000 s avg)
firstfft : 10.89s CPU ( 15699 calls, 0.001 s avg) firstfft : 10.93s CPU ( 15699 calls, 0.001 s avg)
secondfft : 7.84s CPU ( 15699 calls, 0.000 s avg) secondfft : 7.56s CPU ( 15699 calls, 0.000 s avg)
add_vuspsi : 0.77s CPU ( 1205 calls, 0.001 s avg) add_vuspsi : 0.43s CPU ( 1205 calls, 0.000 s avg)
s_psi : 0.82s CPU ( 1205 calls, 0.001 s avg) s_psi : 0.75s CPU ( 1205 calls, 0.001 s avg)
General routines General routines
ccalbec : 0.76s CPU ( 1645 calls, 0.000 s avg) ccalbec : 0.50s CPU ( 1645 calls, 0.000 s avg)
cft3 : 0.89s CPU ( 515 calls, 0.002 s avg) cft3 : 0.90s CPU ( 515 calls, 0.002 s avg)
cft3s : 18.32s CPU ( 77040 calls, 0.000 s avg) cft3s : 17.80s CPU ( 77040 calls, 0.000 s avg)
interpolate : 0.35s CPU ( 164 calls, 0.002 s avg) interpolate : 0.39s CPU ( 164 calls, 0.002 s avg)
davcio : 0.02s CPU ( 1342 calls, 0.000 s avg) davcio : 0.04s CPU ( 1342 calls, 0.000 s avg)

317
examples/example13/reference/fe.total.out
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@ -1,6 +1,6 @@
Program PWSCF v.3.2cvs starts ... Program PWSCF v.3.2cvs starts ...
Today is 30Mar2007 at 3:21:42 Today is 27Jul2007 at 3:22:32
Ultrasoft (Vanderbilt) Pseudopotentials Ultrasoft (Vanderbilt) Pseudopotentials
@ -8,9 +8,6 @@
ntypx = 10 npk = 40000 lmax = 3 ntypx = 10 npk = 40000 lmax = 3
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8 nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
non-colinear magnetization allowed
Generating pointlists ... Generating pointlists ...
new r_m : 0.3572 new r_m : 0.3572
@ -20,14 +17,17 @@
unit-cell volume = 70.9958 (a.u.)^3 unit-cell volume = 70.9958 (a.u.)^3
number of atoms/cell = 1 number of atoms/cell = 1
number of atomic types = 1 number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 16
kinetic-energy cutoff = 25.0000 Ry kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 200.0000 Ry charge density cutoff = 200.0000 Ry
convergence threshold = 1.0E-09 convergence threshold = 1.0E-09
beta = 0.3000 mixing beta = 0.3000
number of iterations used = 8 plain mixing number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100) Exchange-correlation = SLA PZ NOGX NOGC (1100)
Noncollinear calculation without spin-orbit Noncollinear calculation without spin-orbit
celldm(1)= 5.217000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(1)= 5.217000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
@ -51,8 +51,8 @@
l(4) = 1 l(4) = 1
l(5) = 2 l(5) = 2
l(6) = 2 l(6) = 2
Q(r) pseudized with 0 coefficients, rinner = 0.000 0.000 0.000 Q(r) pseudized with 0 coefficients
0.000 0.000
atomic species valence mass pseudopotential atomic species valence mass pseudopotential
Fe 8.00 55.84700 Fe( 1.00) Fe 8.00 55.84700 Fe( 1.00)
@ -103,8 +103,17 @@
G cutoff = 137.8834 ( 3367 G-vectors) FFT grid: ( 24, 24, 24) G cutoff = 137.8834 ( 3367 G-vectors) FFT grid: ( 24, 24, 24)
G cutoff = 68.9417 ( 1205 G-vectors) smooth grid: ( 15, 15, 15) G cutoff = 68.9417 ( 1205 G-vectors) smooth grid: ( 15, 15, 15)
nbndx = 64 nbnd = 16 natomwfc = 12 npwx = 159 Largest allocated arrays est. size (Mb) dimensions
nelec = 8.00 nkb = 18 ngl = 64 Kohn-Sham Wavefunctions 0.08 Mb ( 318, 16)
NL pseudopotentials 0.04 Mb ( 159, 18)
Each V/rho on FFT grid 0.21 Mb ( 13824)
Each G-vector array 0.03 Mb ( 3367)
G-vector shells 0.00 Mb ( 64)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.31 Mb ( 318, 64)
Each subspace H/S matrix 0.06 Mb ( 64, 64)
Each <psi_i|beta_j> matrix 0.01 Mb ( 18, 2, 16)
Arrays for rho mixing 1.69 Mb ( 13824, 8)
Check: negative/imaginary core charge= -0.000013 0.000000 Check: negative/imaginary core charge= -0.000013 0.000000
@ -121,11 +130,11 @@
polar coord.: r, theta, phi [deg] : 3.332318 45.000000 53.000000 polar coord.: r, theta, phi [deg] : 3.332318 45.000000 53.000000
============================================================================== ==============================================================================
Starting wfc are atomic + 4 random wfc Starting wfc are 12 atomic + 4 random wfc
total cpu time spent up to now is 2.05 secs total cpu time spent up to now is 2.16 secs
per-process dynamical memory: 4.7 Mb per-process dynamical memory: 6.5 Mb
Self-consistent Calculation Self-consistent Calculation
@ -143,7 +152,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 9.79 secs total cpu time spent up to now is 9.74 secs
total energy = -49.81674891 Ry total energy = -49.81674891 Ry
Harris-Foulkes estimate = -91.11055462 Ry Harris-Foulkes estimate = -91.11055462 Ry
@ -168,7 +177,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 15.60 secs total cpu time spent up to now is 15.22 secs
total energy = -54.07028022 Ry total energy = -54.07028022 Ry
Harris-Foulkes estimate = -56.28731884 Ry Harris-Foulkes estimate = -56.28731884 Ry
@ -193,7 +202,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 18.75 secs total cpu time spent up to now is 18.27 secs
total energy = -53.83164174 Ry total energy = -53.83164174 Ry
Harris-Foulkes estimate = -57.46861139 Ry Harris-Foulkes estimate = -57.46861139 Ry
@ -218,7 +227,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 21.27 secs total cpu time spent up to now is 20.69 secs
total energy = -55.42051793 Ry total energy = -55.42051793 Ry
Harris-Foulkes estimate = -55.87740139 Ry Harris-Foulkes estimate = -55.87740139 Ry
@ -243,7 +252,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 23.72 secs total cpu time spent up to now is 23.10 secs
total energy = -55.54634527 Ry total energy = -55.54634527 Ry
Harris-Foulkes estimate = -55.54542069 Ry Harris-Foulkes estimate = -55.54542069 Ry
@ -268,7 +277,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 26.90 secs total cpu time spent up to now is 26.20 secs
total energy = -55.52111448 Ry total energy = -55.52111448 Ry
Harris-Foulkes estimate = -55.54682288 Ry Harris-Foulkes estimate = -55.54682288 Ry
@ -293,7 +302,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 29.42 secs total cpu time spent up to now is 28.67 secs
total energy = -55.65049464 Ry total energy = -55.65049464 Ry
Harris-Foulkes estimate = -55.63876085 Ry Harris-Foulkes estimate = -55.63876085 Ry
@ -318,7 +327,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 31.89 secs total cpu time spent up to now is 30.60 secs
total energy = -55.65182632 Ry total energy = -55.65182632 Ry
Harris-Foulkes estimate = -55.65070536 Ry Harris-Foulkes estimate = -55.65070536 Ry
@ -343,7 +352,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 34.53 secs total cpu time spent up to now is 33.17 secs
total energy = -55.90725107 Ry total energy = -55.90725107 Ry
Harris-Foulkes estimate = -55.65184011 Ry Harris-Foulkes estimate = -55.65184011 Ry
@ -368,9 +377,9 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 37.22 secs total cpu time spent up to now is 35.97 secs
total energy = -55.05165813 Ry total energy = -55.05165819 Ry
Harris-Foulkes estimate = -55.98899629 Ry Harris-Foulkes estimate = -55.98899629 Ry
estimated scf accuracy < 0.36433408 Ry estimated scf accuracy < 0.36433408 Ry
@ -393,11 +402,11 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 39.74 secs total cpu time spent up to now is 38.41 secs
total energy = -55.67405382 Ry total energy = -55.67405386 Ry
Harris-Foulkes estimate = -55.58776587 Ry Harris-Foulkes estimate = -55.58776585 Ry
estimated scf accuracy < 0.04485817 Ry estimated scf accuracy < 0.04485816 Ry
total magnetization = 0.82 1.07 1.34 Bohr mag/cell total magnetization = 0.82 1.07 1.34 Bohr mag/cell
absolute magnetization = 1.90 Bohr mag/cell absolute magnetization = 1.90 Bohr mag/cell
@ -418,15 +427,15 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 43.32 secs total cpu time spent up to now is 41.94 secs
total energy = -55.40647260 Ry total energy = -55.40647258 Ry
Harris-Foulkes estimate = -55.71345173 Ry Harris-Foulkes estimate = -55.71345182 Ry
estimated scf accuracy < 0.16075050 Ry estimated scf accuracy < 0.16075057 Ry
total magnetization = 1.33 1.78 2.22 Bohr mag/cell total magnetization = 1.33 1.78 2.22 Bohr mag/cell
absolute magnetization = 3.14 Bohr mag/cell absolute magnetization = 3.14 Bohr mag/cell
Magnetic field = -0.0023720 -0.0029420 -0.0031456 Ry Magnetic field = -0.0023720 -0.0029420 -0.0031455 Ry
lambda = 0.50 Ry lambda = 0.50 Ry
iteration # 13 ecut= 25.00 Ry beta=0.30 iteration # 13 ecut= 25.00 Ry beta=0.30
@ -443,10 +452,10 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 45.81 secs total cpu time spent up to now is 44.31 secs
total energy = -55.54450778 Ry total energy = -55.54450778 Ry
Harris-Foulkes estimate = -55.54445640 Ry Harris-Foulkes estimate = -55.54445639 Ry
estimated scf accuracy < 0.00546429 Ry estimated scf accuracy < 0.00546429 Ry
total magnetization = 0.28 0.38 0.50 Bohr mag/cell total magnetization = 0.28 0.38 0.50 Bohr mag/cell
@ -462,21 +471,21 @@
============================================================================== ==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000 atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.431916 charge : 6.431916
magnetization : 0.270575 0.359660 0.449868 magnetization : 0.270574 0.359660 0.449868
magnetization/charge: 0.042067 0.055918 0.069943 magnetization/charge: 0.042067 0.055918 0.069943
polar coord.: r, theta, phi [deg] : 0.636355 45.013096 53.045647 polar coord.: r, theta, phi [deg] : 0.636354 45.013095 53.045647
============================================================================== ==============================================================================
total cpu time spent up to now is 48.32 secs total cpu time spent up to now is 46.65 secs
total energy = -55.54508314 Ry total energy = -55.54508314 Ry
Harris-Foulkes estimate = -55.54456765 Ry Harris-Foulkes estimate = -55.54456765 Ry
estimated scf accuracy < 0.00627252 Ry estimated scf accuracy < 0.00627253 Ry
total magnetization = 0.31 0.41 0.54 Bohr mag/cell total magnetization = 0.31 0.41 0.54 Bohr mag/cell
absolute magnetization = 0.75 Bohr mag/cell absolute magnetization = 0.75 Bohr mag/cell
Magnetic field = -0.0018480 -0.0017042 -0.0023903 Ry Magnetic field = -0.0018480 -0.0017042 -0.0023902 Ry
lambda = 0.50 Ry lambda = 0.50 Ry
iteration # 15 ecut= 25.00 Ry beta=0.30 iteration # 15 ecut= 25.00 Ry beta=0.30
@ -489,15 +498,15 @@
charge : 6.412138 charge : 6.412138
magnetization : 0.273185 0.363832 0.454941 magnetization : 0.273185 0.363832 0.454941
magnetization/charge: 0.042604 0.056741 0.070950 magnetization/charge: 0.042604 0.056741 0.070950
polar coord.: r, theta, phi [deg] : 0.643409 45.002205 53.098758 polar coord.: r, theta, phi [deg] : 0.643409 45.002204 53.098758
============================================================================== ==============================================================================
total cpu time spent up to now is 50.80 secs total cpu time spent up to now is 49.06 secs
total energy = -55.54349828 Ry total energy = -55.54349830 Ry
Harris-Foulkes estimate = -55.54514245 Ry Harris-Foulkes estimate = -55.54514245 Ry
estimated scf accuracy < 0.00850807 Ry estimated scf accuracy < 0.00850809 Ry
total magnetization = 0.30 0.42 0.52 Bohr mag/cell total magnetization = 0.30 0.42 0.52 Bohr mag/cell
absolute magnetization = 0.73 Bohr mag/cell absolute magnetization = 0.73 Bohr mag/cell
@ -518,11 +527,11 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 53.28 secs total cpu time spent up to now is 51.46 secs
total energy = -55.55020732 Ry total energy = -55.55020732 Ry
Harris-Foulkes estimate = -55.54857946 Ry Harris-Foulkes estimate = -55.54857947 Ry
estimated scf accuracy < 0.01181507 Ry estimated scf accuracy < 0.01181508 Ry
total magnetization = 0.52 0.71 0.88 Bohr mag/cell total magnetization = 0.52 0.71 0.88 Bohr mag/cell
absolute magnetization = 1.25 Bohr mag/cell absolute magnetization = 1.25 Bohr mag/cell
@ -543,15 +552,15 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 55.73 secs total cpu time spent up to now is 53.84 secs
total energy = -55.55070085 Ry total energy = -55.55070084 Ry
Harris-Foulkes estimate = -55.55048525 Ry Harris-Foulkes estimate = -55.55048525 Ry
estimated scf accuracy < 0.01706980 Ry estimated scf accuracy < 0.01706981 Ry
total magnetization = 0.56 0.74 0.94 Bohr mag/cell total magnetization = 0.56 0.74 0.94 Bohr mag/cell
absolute magnetization = 1.32 Bohr mag/cell absolute magnetization = 1.32 Bohr mag/cell
Magnetic field = 0.0082810 0.0102124 0.0126126 Ry Magnetic field = 0.0082810 0.0102124 0.0126125 Ry
lambda = 0.50 Ry lambda = 0.50 Ry
iteration # 18 ecut= 25.00 Ry beta=0.30 iteration # 18 ecut= 25.00 Ry beta=0.30
@ -568,15 +577,15 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 58.23 secs total cpu time spent up to now is 56.20 secs
total energy = -55.55726537 Ry total energy = -55.55726538 Ry
Harris-Foulkes estimate = -55.55095002 Ry Harris-Foulkes estimate = -55.55095001 Ry
estimated scf accuracy < 0.01885265 Ry estimated scf accuracy < 0.01885262 Ry
total magnetization = 0.60 0.78 0.97 Bohr mag/cell total magnetization = 0.60 0.78 0.97 Bohr mag/cell
absolute magnetization = 1.38 Bohr mag/cell absolute magnetization = 1.38 Bohr mag/cell
Magnetic field = 0.0086314 0.0116503 0.0144179 Ry Magnetic field = 0.0086314 0.0116503 0.0144180 Ry
lambda = 0.50 Ry lambda = 0.50 Ry
iteration # 19 ecut= 25.00 Ry beta=0.30 iteration # 19 ecut= 25.00 Ry beta=0.30
@ -593,15 +602,15 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 60.69 secs total cpu time spent up to now is 58.55 secs
total energy = -55.55051191 Ry total energy = -55.55051170 Ry
Harris-Foulkes estimate = -55.55828672 Ry Harris-Foulkes estimate = -55.55828674 Ry
estimated scf accuracy < 0.01985263 Ry estimated scf accuracy < 0.01985266 Ry
total magnetization = 0.65 0.88 1.09 Bohr mag/cell total magnetization = 0.65 0.88 1.09 Bohr mag/cell
absolute magnetization = 1.55 Bohr mag/cell absolute magnetization = 1.55 Bohr mag/cell
Magnetic field = 0.0033323 0.0062315 0.0078323 Ry Magnetic field = 0.0033322 0.0062314 0.0078321 Ry
lambda = 0.50 Ry lambda = 0.50 Ry
iteration # 20 ecut= 25.00 Ry beta=0.30 iteration # 20 ecut= 25.00 Ry beta=0.30
@ -614,19 +623,19 @@
charge : 6.410593 charge : 6.410593
magnetization : 0.279828 0.372813 0.465859 magnetization : 0.279828 0.372813 0.465859
magnetization/charge: 0.043651 0.058156 0.072670 magnetization/charge: 0.043651 0.058156 0.072670
polar coord.: r, theta, phi [deg] : 0.659028 45.017723 53.108659 polar coord.: r, theta, phi [deg] : 0.659028 45.017723 53.108660
============================================================================== ==============================================================================
total cpu time spent up to now is 63.17 secs total cpu time spent up to now is 61.01 secs
total energy = -55.55334607 Ry total energy = -55.55334595 Ry
Harris-Foulkes estimate = -55.55146205 Ry Harris-Foulkes estimate = -55.55146189 Ry
estimated scf accuracy < 0.01098064 Ry estimated scf accuracy < 0.01098044 Ry
total magnetization = 0.53 0.77 0.96 Bohr mag/cell total magnetization = 0.53 0.77 0.96 Bohr mag/cell
absolute magnetization = 1.35 Bohr mag/cell absolute magnetization = 1.35 Bohr mag/cell
Magnetic field = 0.0076675 0.0100939 0.0125105 Ry Magnetic field = 0.0076675 0.0100938 0.0125104 Ry
lambda = 0.50 Ry lambda = 0.50 Ry
iteration # 21 ecut= 25.00 Ry beta=0.30 iteration # 21 ecut= 25.00 Ry beta=0.30
@ -639,15 +648,15 @@
charge : 6.404886 charge : 6.404886
magnetization : 0.311465 0.414044 0.517036 magnetization : 0.311465 0.414044 0.517036
magnetization/charge: 0.048629 0.064645 0.080725 magnetization/charge: 0.048629 0.064645 0.080725
polar coord.: r, theta, phi [deg] : 0.731963 45.059714 53.047649 polar coord.: r, theta, phi [deg] : 0.731963 45.059714 53.047650
============================================================================== ==============================================================================
total cpu time spent up to now is 65.69 secs total cpu time spent up to now is 63.44 secs
total energy = -55.54008485 Ry total energy = -55.54008495 Ry
Harris-Foulkes estimate = -55.55383147 Ry Harris-Foulkes estimate = -55.55383136 Ry
estimated scf accuracy < 0.01793743 Ry estimated scf accuracy < 0.01793728 Ry
total magnetization = 0.61 0.81 1.01 Bohr mag/cell total magnetization = 0.61 0.81 1.01 Bohr mag/cell
absolute magnetization = 1.44 Bohr mag/cell absolute magnetization = 1.44 Bohr mag/cell
@ -664,19 +673,19 @@
charge : 6.411066 charge : 6.411066
magnetization : 0.342026 0.453899 0.566955 magnetization : 0.342026 0.453899 0.566955
magnetization/charge: 0.053349 0.070799 0.088434 magnetization/charge: 0.053349 0.070799 0.088434
polar coord.: r, theta, phi [deg] : 0.802772 45.069738 53.000906 polar coord.: r, theta, phi [deg] : 0.802773 45.069740 53.000903
============================================================================== ==============================================================================
total cpu time spent up to now is 68.18 secs total cpu time spent up to now is 65.85 secs
total energy = -55.54127292 Ry total energy = -55.54127287 Ry
Harris-Foulkes estimate = -55.54517395 Ry Harris-Foulkes estimate = -55.54517396 Ry
estimated scf accuracy < 0.00099455 Ry estimated scf accuracy < 0.00099456 Ry
total magnetization = 0.37 0.51 0.64 Bohr mag/cell total magnetization = 0.37 0.51 0.64 Bohr mag/cell
absolute magnetization = 0.92 Bohr mag/cell absolute magnetization = 0.92 Bohr mag/cell
Magnetic field = -0.0153866 -0.0188378 -0.0230835 Ry Magnetic field = -0.0153867 -0.0188379 -0.0230835 Ry
lambda = 0.50 Ry lambda = 0.50 Ry
iteration # 23 ecut= 25.00 Ry beta=0.30 iteration # 23 ecut= 25.00 Ry beta=0.30
@ -689,19 +698,19 @@
charge : 6.410513 charge : 6.410513
magnetization : 0.314136 0.419075 0.523137 magnetization : 0.314136 0.419075 0.523137
magnetization/charge: 0.049003 0.065373 0.081606 magnetization/charge: 0.049003 0.065373 0.081606
polar coord.: r, theta, phi [deg] : 0.740255 45.033102 53.144969 polar coord.: r, theta, phi [deg] : 0.740255 45.033100 53.144968
============================================================================== ==============================================================================
total cpu time spent up to now is 70.65 secs total cpu time spent up to now is 68.25 secs
total energy = -55.53705303 Ry total energy = -55.53705275 Ry
Harris-Foulkes estimate = -55.55261625 Ry Harris-Foulkes estimate = -55.55261633 Ry
estimated scf accuracy < 0.01767138 Ry estimated scf accuracy < 0.01767157 Ry
total magnetization = -0.06 -0.01 0.00 Bohr mag/cell total magnetization = -0.06 -0.01 0.00 Bohr mag/cell
absolute magnetization = 0.20 Bohr mag/cell absolute magnetization = 0.20 Bohr mag/cell
Magnetic field = -0.0044877 -0.0064346 -0.0071870 Ry Magnetic field = -0.0044875 -0.0064344 -0.0071868 Ry
lambda = 0.50 Ry lambda = 0.50 Ry
iteration # 24 ecut= 25.00 Ry beta=0.30 iteration # 24 ecut= 25.00 Ry beta=0.30
@ -714,19 +723,19 @@
charge : 6.411622 charge : 6.411622
magnetization : 0.312193 0.416173 0.520204 magnetization : 0.312193 0.416173 0.520204
magnetization/charge: 0.048692 0.064909 0.081135 magnetization/charge: 0.048692 0.064909 0.081135
polar coord.: r, theta, phi [deg] : 0.735715 45.002744 53.124491 polar coord.: r, theta, phi [deg] : 0.735715 45.002745 53.124490
============================================================================== ==============================================================================
total cpu time spent up to now is 73.14 secs total cpu time spent up to now is 70.65 secs
total energy = -55.54477621 Ry total energy = -55.54477623 Ry
Harris-Foulkes estimate = -55.54480892 Ry Harris-Foulkes estimate = -55.54480892 Ry
estimated scf accuracy < 0.00011041 Ry estimated scf accuracy < 0.00011041 Ry
total magnetization = 0.31 0.39 0.52 Bohr mag/cell total magnetization = 0.31 0.39 0.52 Bohr mag/cell
absolute magnetization = 0.77 Bohr mag/cell absolute magnetization = 0.77 Bohr mag/cell
Magnetic field = -0.0036074 -0.0048521 -0.0059727 Ry Magnetic field = -0.0036074 -0.0048522 -0.0059727 Ry
lambda = 0.50 Ry lambda = 0.50 Ry
iteration # 25 ecut= 25.00 Ry beta=0.30 iteration # 25 ecut= 25.00 Ry beta=0.30
@ -739,15 +748,15 @@
charge : 6.412819 charge : 6.412819
magnetization : 0.315534 0.420557 0.525742 magnetization : 0.315534 0.420557 0.525742
magnetization/charge: 0.049204 0.065581 0.081983 magnetization/charge: 0.049204 0.065581 0.081983
polar coord.: r, theta, phi [deg] : 0.743529 45.001296 53.119988 polar coord.: r, theta, phi [deg] : 0.743529 45.001296 53.119987
============================================================================== ==============================================================================
total cpu time spent up to now is 75.71 secs total cpu time spent up to now is 73.09 secs
total energy = -55.54459148 Ry total energy = -55.54459149 Ry
Harris-Foulkes estimate = -55.54484766 Ry Harris-Foulkes estimate = -55.54484766 Ry
estimated scf accuracy < 0.00018067 Ry estimated scf accuracy < 0.00018066 Ry
total magnetization = 0.34 0.45 0.56 Bohr mag/cell total magnetization = 0.34 0.45 0.56 Bohr mag/cell
absolute magnetization = 0.83 Bohr mag/cell absolute magnetization = 0.83 Bohr mag/cell
@ -764,11 +773,11 @@
charge : 6.412408 charge : 6.412408
magnetization : 0.315259 0.420188 0.525253 magnetization : 0.315259 0.420188 0.525253
magnetization/charge: 0.049164 0.065527 0.081912 magnetization/charge: 0.049164 0.065527 0.081912
polar coord.: r, theta, phi [deg] : 0.742857 45.002898 53.119804 polar coord.: r, theta, phi [deg] : 0.742857 45.002898 53.119803
============================================================================== ==============================================================================
total cpu time spent up to now is 78.19 secs total cpu time spent up to now is 75.53 secs
total energy = -55.54488900 Ry total energy = -55.54488900 Ry
Harris-Foulkes estimate = -55.54486956 Ry Harris-Foulkes estimate = -55.54486956 Ry
@ -789,19 +798,19 @@
charge : 6.412123 charge : 6.412123
magnetization : 0.312628 0.416706 0.520816 magnetization : 0.312628 0.416706 0.520816
magnetization/charge: 0.048756 0.064987 0.081224 magnetization/charge: 0.048756 0.064987 0.081224
polar coord.: r, theta, phi [deg] : 0.736634 45.006924 53.121457 polar coord.: r, theta, phi [deg] : 0.736634 45.006921 53.121462
============================================================================== ==============================================================================
total cpu time spent up to now is 80.66 secs total cpu time spent up to now is 77.93 secs
total energy = -55.54469190 Ry total energy = -55.54469189 Ry
Harris-Foulkes estimate = -55.54489027 Ry Harris-Foulkes estimate = -55.54489027 Ry
estimated scf accuracy < 0.00017803 Ry estimated scf accuracy < 0.00017803 Ry
total magnetization = 0.27 0.37 0.46 Bohr mag/cell total magnetization = 0.27 0.37 0.46 Bohr mag/cell
absolute magnetization = 0.70 Bohr mag/cell absolute magnetization = 0.70 Bohr mag/cell
Magnetic field = -0.0046148 -0.0059786 -0.0073899 Ry Magnetic field = -0.0046147 -0.0059785 -0.0073899 Ry
lambda = 0.50 Ry lambda = 0.50 Ry
iteration # 28 ecut= 25.00 Ry beta=0.30 iteration # 28 ecut= 25.00 Ry beta=0.30
@ -814,19 +823,19 @@
charge : 6.412209 charge : 6.412209
magnetization : 0.311386 0.415479 0.519290 magnetization : 0.311386 0.415479 0.519290
magnetization/charge: 0.048561 0.064795 0.080985 magnetization/charge: 0.048561 0.064795 0.080985
polar coord.: r, theta, phi [deg] : 0.734334 44.995860 53.149819 polar coord.: r, theta, phi [deg] : 0.734334 44.995859 53.149816
============================================================================== ==============================================================================
total cpu time spent up to now is 83.15 secs total cpu time spent up to now is 80.28 secs
total energy = -55.54477958 Ry total energy = -55.54477959 Ry
Harris-Foulkes estimate = -55.54478325 Ry Harris-Foulkes estimate = -55.54478325 Ry
estimated scf accuracy < 0.00000200 Ry estimated scf accuracy < 0.00000200 Ry
total magnetization = 0.30 0.41 0.51 Bohr mag/cell total magnetization = 0.30 0.41 0.51 Bohr mag/cell
absolute magnetization = 0.77 Bohr mag/cell absolute magnetization = 0.77 Bohr mag/cell
Magnetic field = -0.0042111 -0.0058711 -0.0072819 Ry Magnetic field = -0.0042112 -0.0058712 -0.0072820 Ry
lambda = 0.50 Ry lambda = 0.50 Ry
iteration # 29 ecut= 25.00 Ry beta=0.30 iteration # 29 ecut= 25.00 Ry beta=0.30
@ -837,21 +846,21 @@
============================================================================== ==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000 atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412181 charge : 6.412181
magnetization : 0.312694 0.416914 0.521200 magnetization : 0.312693 0.416913 0.521200
magnetization/charge: 0.048766 0.065019 0.081283 magnetization/charge: 0.048766 0.065019 0.081283
polar coord.: r, theta, phi [deg] : 0.737051 44.997087 53.129365 polar coord.: r, theta, phi [deg] : 0.737050 44.997088 53.129365
============================================================================== ==============================================================================
total cpu time spent up to now is 85.73 secs total cpu time spent up to now is 82.70 secs
total energy = -55.54478028 Ry total energy = -55.54478028 Ry
Harris-Foulkes estimate = -55.54478227 Ry Harris-Foulkes estimate = -55.54478227 Ry
estimated scf accuracy < 0.00000749 Ry estimated scf accuracy < 0.00000748 Ry
total magnetization = 0.32 0.41 0.52 Bohr mag/cell total magnetization = 0.32 0.41 0.52 Bohr mag/cell
absolute magnetization = 0.77 Bohr mag/cell absolute magnetization = 0.77 Bohr mag/cell
Magnetic field = -0.0046835 -0.0062149 -0.0078274 Ry Magnetic field = -0.0046835 -0.0062149 -0.0078273 Ry
lambda = 0.50 Ry lambda = 0.50 Ry
iteration # 30 ecut= 25.00 Ry beta=0.30 iteration # 30 ecut= 25.00 Ry beta=0.30
@ -864,11 +873,11 @@
charge : 6.412152 charge : 6.412152
magnetization : 0.312265 0.416383 0.520479 magnetization : 0.312265 0.416383 0.520479
magnetization/charge: 0.048699 0.064937 0.081171 magnetization/charge: 0.048699 0.064937 0.081171
polar coord.: r, theta, phi [deg] : 0.736058 44.999255 53.132079 polar coord.: r, theta, phi [deg] : 0.736059 44.999255 53.132079
============================================================================== ==============================================================================
total cpu time spent up to now is 88.20 secs total cpu time spent up to now is 85.08 secs
total energy = -55.54478197 Ry total energy = -55.54478197 Ry
Harris-Foulkes estimate = -55.54478885 Ry Harris-Foulkes estimate = -55.54478885 Ry
@ -893,7 +902,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 90.64 secs total cpu time spent up to now is 87.51 secs
total energy = -55.54478396 Ry total energy = -55.54478396 Ry
Harris-Foulkes estimate = -55.54478368 Ry Harris-Foulkes estimate = -55.54478368 Ry
@ -918,7 +927,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 93.65 secs total cpu time spent up to now is 90.45 secs
total energy = -55.54478416 Ry total energy = -55.54478416 Ry
Harris-Foulkes estimate = -55.54478398 Ry Harris-Foulkes estimate = -55.54478398 Ry
@ -943,7 +952,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 96.83 secs total cpu time spent up to now is 93.58 secs
total energy = -55.54478398 Ry total energy = -55.54478398 Ry
Harris-Foulkes estimate = -55.54478416 Ry Harris-Foulkes estimate = -55.54478416 Ry
@ -956,7 +965,7 @@
iteration # 34 ecut= 25.00 Ry beta=0.30 iteration # 34 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 5.80E-11, avg # of iterations = 1.0 ethr = 5.79E-11, avg # of iterations = 1.0
External magnetic field: -0.00455 -0.00607 -0.00758 External magnetic field: -0.00455 -0.00607 -0.00758
============================================================================== ==============================================================================
@ -968,7 +977,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 99.32 secs total cpu time spent up to now is 95.94 secs
total energy = -55.54478405 Ry total energy = -55.54478405 Ry
Harris-Foulkes estimate = -55.54478398 Ry Harris-Foulkes estimate = -55.54478398 Ry
@ -987,13 +996,13 @@
============================================================================== ==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000 atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412147 charge : 6.412147
magnetization : 0.312340 0.416428 0.520533 magnetization : 0.312340 0.416428 0.520532
magnetization/charge: 0.048711 0.064944 0.081179 magnetization/charge: 0.048711 0.064944 0.081179
polar coord.: r, theta, phi [deg] : 0.736154 45.000770 53.128494 polar coord.: r, theta, phi [deg] : 0.736154 45.000770 53.128496
============================================================================== ==============================================================================
total cpu time spent up to now is 101.80 secs total cpu time spent up to now is 98.26 secs
End of self-consistent calculation End of self-consistent calculation
@ -1167,62 +1176,62 @@
one-electron contribution = 8.97515699 Ry one-electron contribution = 8.97515699 Ry
hartree contribution = 6.03000891 Ry hartree contribution = 6.03000891 Ry
xc contribution = -25.89293674 Ry xc contribution = -25.89293673 Ry
ewald contribution = -44.64461207 Ry ewald contribution = -44.64461207 Ry
smearing contrib. (-TS) = -0.01240100 Ry smearing contrib. (-TS) = -0.01240100 Ry
total magnetization = 0.30 0.41 0.51 Bohr mag/cell total magnetization = 0.30 0.41 0.51 Bohr mag/cell
absolute magnetization = 0.76 Bohr mag/cell absolute magnetization = 0.76 Bohr mag/cell
Magnetic field = -0.0045604 -0.0060541 -0.0075645 Ry Magnetic field = -0.0045604 -0.0060541 -0.0075644 Ry
lambda = 0.50 Ry lambda = 0.50 Ry
convergence has been achieved convergence has been achieved
Writing output data file fe.save Writing output data file fe.save
PWSCF : 1m41.90s CPU time, 2m 5.26s wall time PWSCF : 1m38.35s CPU time, 2m48.86s wall time
init_run : 1.98s CPU init_run : 2.08s CPU
electrons : 99.75s CPU electrons : 96.10s CPU
electrons : 99.75s CPU electrons : 96.10s CPU
c_bands : 74.99s CPU ( 35 calls, 2.143 s avg) c_bands : 71.73s CPU ( 35 calls, 2.049 s avg)
sum_band : 20.65s CPU ( 35 calls, 0.590 s avg) sum_band : 20.31s CPU ( 35 calls, 0.580 s avg)
v_of_rho : 0.46s CPU ( 36 calls, 0.013 s avg) v_of_rho : 0.41s CPU ( 36 calls, 0.011 s avg)
v_h : 0.07s CPU ( 36 calls, 0.002 s avg) v_h : 0.04s CPU ( 36 calls, 0.001 s avg)
v_xc : 0.38s CPU ( 36 calls, 0.011 s avg) v_xc : 0.37s CPU ( 36 calls, 0.010 s avg)
newd : 2.06s CPU ( 36 calls, 0.057 s avg) newd : 1.92s CPU ( 36 calls, 0.053 s avg)
mix_rho : 0.13s CPU ( 35 calls, 0.004 s avg) mix_rho : 0.10s CPU ( 35 calls, 0.003 s avg)
c_bands : 74.99s CPU ( 35 calls, 2.143 s avg) c_bands : 71.73s CPU ( 35 calls, 2.049 s avg)
init_us_2 : 0.59s CPU ( 2272 calls, 0.000 s avg) init_us_2 : 0.53s CPU ( 2272 calls, 0.000 s avg)
cegterg : 73.30s CPU ( 1120 calls, 0.065 s avg) cegterg : 70.34s CPU ( 1120 calls, 0.063 s avg)
sum_band : 20.65s CPU ( 35 calls, 0.590 s avg) sum_band : 20.31s CPU ( 35 calls, 0.580 s avg)
becsum : 0.56s CPU ( 1120 calls, 0.000 s avg) becsum : 0.35s CPU ( 1120 calls, 0.000 s avg)
addusdens : 3.20s CPU ( 35 calls, 0.091 s avg) addusdens : 3.26s CPU ( 35 calls, 0.093 s avg)
wfcrot : 0.83s CPU ( 32 calls, 0.026 s avg) wfcrot : 0.85s CPU ( 32 calls, 0.027 s avg)
cegterg : 73.30s CPU ( 1120 calls, 0.065 s avg) cegterg : 70.34s CPU ( 1120 calls, 0.063 s avg)
h_psi : 57.21s CPU ( 3450 calls, 0.017 s avg) h_psi : 57.05s CPU ( 3450 calls, 0.017 s avg)
g_psi : 0.47s CPU ( 2298 calls, 0.000 s avg) g_psi : 0.46s CPU ( 2298 calls, 0.000 s avg)
overlap : 2.84s CPU ( 2298 calls, 0.001 s avg) overlap : 1.78s CPU ( 2298 calls, 0.001 s avg)
diaghg : 5.94s CPU ( 3418 calls, 0.002 s avg) diaghg : 6.00s CPU ( 3418 calls, 0.002 s avg)
update : 1.83s CPU ( 2298 calls, 0.001 s avg) update : 1.54s CPU ( 2298 calls, 0.001 s avg)
last : 1.19s CPU ( 1185 calls, 0.001 s avg) last : 1.06s CPU ( 1185 calls, 0.001 s avg)
h_psi : 57.21s CPU ( 3450 calls, 0.017 s avg) h_psi : 57.05s CPU ( 3450 calls, 0.017 s avg)
init : 1.34s CPU ( 3450 calls, 0.000 s avg) init : 0.90s CPU ( 3450 calls, 0.000 s avg)
firstfft : 28.85s CPU ( 41356 calls, 0.001 s avg) firstfft : 28.49s CPU ( 41356 calls, 0.001 s avg)
secondfft : 19.94s CPU ( 41356 calls, 0.000 s avg) secondfft : 21.43s CPU ( 41356 calls, 0.001 s avg)
add_vuspsi : 2.02s CPU ( 3450 calls, 0.001 s avg) add_vuspsi : 1.48s CPU ( 3450 calls, 0.000 s avg)
s_psi : 2.43s CPU ( 3450 calls, 0.001 s avg) s_psi : 1.81s CPU ( 3450 calls, 0.001 s avg)
General routines General routines
ccalbec : 2.06s CPU ( 4570 calls, 0.000 s avg) ccalbec : 1.26s CPU ( 4570 calls, 0.000 s avg)
cft3 : 1.60s CPU ( 890 calls, 0.002 s avg) cft3 : 1.72s CPU ( 890 calls, 0.002 s avg)
cft3s : 47.14s CPU ( 201548 calls, 0.000 s avg) cft3s : 47.68s CPU ( 201548 calls, 0.000 s avg)
interpolate : 0.60s CPU ( 284 calls, 0.002 s avg) interpolate : 0.72s CPU ( 284 calls, 0.003 s avg)
davcio : 0.03s CPU ( 3392 calls, 0.000 s avg) davcio : 0.08s CPU ( 3392 calls, 0.000 s avg)

80
examples/example13/reference/ni.band.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.2cvs starts ... Program PWSCF v.3.2cvs starts ...
Today is 30Mar2007 at 3:29: 6 Today is 27Jul2007 at 3:30:45
Ultrasoft (Vanderbilt) Pseudopotentials Ultrasoft (Vanderbilt) Pseudopotentials
@ -8,9 +8,6 @@
ntypx = 10 npk = 40000 lmax = 3 ntypx = 10 npk = 40000 lmax = 3
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8 nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
non-colinear magnetization allowed
Generating pointlists ... Generating pointlists ...
new r_m : 0.2917 new r_m : 0.2917
@ -20,14 +17,17 @@
unit-cell volume = 68.0244 (a.u.)^3 unit-cell volume = 68.0244 (a.u.)^3
number of atoms/cell = 1 number of atoms/cell = 1
number of atomic types = 1 number of atomic types = 1
number of electrons = 10.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 24.0000 Ry kinetic-energy cutoff = 24.0000 Ry
charge density cutoff = 288.0000 Ry charge density cutoff = 288.0000 Ry
convergence threshold = 1.0E-06 convergence threshold = 1.0E-06
beta = 0.7000 mixing beta = 0.7000
number of iterations used = 8 plain mixing number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE (1434) Exchange-correlation = SLA PW PBE PBE (1434)
Noncollinear calculation without spin-orbit Noncollinear calculation without spin-orbit
celldm(1)= 6.480000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(1)= 6.480000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
@ -51,8 +51,8 @@
l(4) = 1 l(4) = 1
l(5) = 2 l(5) = 2
l(6) = 2 l(6) = 2
Q(r) pseudized with 0 coefficients, rinner = 0.000 0.000 0.000 Q(r) pseudized with 0 coefficients
0.000 0.000
atomic species valence mass pseudopotential atomic species valence mass pseudopotential
Ni 10.00 58.69000 Ni( 1.00) Ni 10.00 58.69000 Ni( 1.00)
@ -99,8 +99,17 @@
G cutoff = 306.3252 ( 5601 G-vectors) FFT grid: ( 25, 25, 25) G cutoff = 306.3252 ( 5601 G-vectors) FFT grid: ( 25, 25, 25)
G cutoff = 102.1084 ( 1067 G-vectors) smooth grid: ( 15, 15, 15) G cutoff = 102.1084 ( 1067 G-vectors) smooth grid: ( 15, 15, 15)
nbndx = 32 nbnd = 8 natomwfc = 12 npwx = 144 Largest allocated arrays est. size (Mb) dimensions
nelec = 10.00 nkb = 18 ngl = 104 Kohn-Sham Wavefunctions 0.04 Mb ( 288, 8)
NL pseudopotentials 0.04 Mb ( 144, 18)
Each V/rho on FFT grid 0.24 Mb ( 15625)
Each G-vector array 0.04 Mb ( 5601)
G-vector shells 0.00 Mb ( 104)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.14 Mb ( 288, 32)
Each subspace H/S matrix 0.02 Mb ( 32, 32)
Each <psi_i|beta_j> matrix 0.00 Mb ( 18, 2, 8)
Arrays for rho mixing 1.91 Mb ( 15625, 8)
Check: negative/imaginary core charge= -0.000016 0.000000 Check: negative/imaginary core charge= -0.000016 0.000000
@ -109,17 +118,18 @@
it, count: 1 0 0 it, count: 1 0 0
1.000000 2.000000 3.000000 1.000000 2.000000 3.000000
Starting wfc are atomic Starting wfc are 12 atomic wfcs
total cpu time spent up to now is 2.15 secs total cpu time spent up to now is 2.26 secs
per-process dynamical memory: 5.7 Mb per-process dynamical memory: 5.7 Mb
Band Structure Calculation Band Structure Calculation
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-08, avg # of iterations = 6.6 ethr = 1.00E-08, avg # of iterations = 6.6
total cpu time spent up to now is 5.18 secs total cpu time spent up to now is 5.29 secs
End of band structure calculation End of band structure calculation
@ -237,44 +247,44 @@
Writing output data file ni.save Writing output data file ni.save
PWSCF : 5.23s CPU time, 6.63s wall time PWSCF : 5.36s CPU time, 6.58s wall time
init_run : 2.06s CPU init_run : 2.20s CPU
electrons : 3.03s CPU electrons : 3.03s CPU
electrons : 3.03s CPU electrons : 3.03s CPU
c_bands : 3.03s CPU c_bands : 3.03s CPU
v_of_rho : 0.12s CPU v_of_rho : 0.10s CPU
v_h : 0.01s CPU v_h : 0.00s CPU
v_xc : 0.11s CPU v_xc : 0.10s CPU
newd : 0.11s CPU newd : 0.12s CPU
c_bands : 3.03s CPU c_bands : 3.03s CPU
init_us_2 : 0.02s CPU ( 28 calls, 0.001 s avg) init_us_2 : 0.01s CPU ( 28 calls, 0.000 s avg)
cegterg : 2.44s CPU ( 28 calls, 0.087 s avg) cegterg : 2.36s CPU ( 28 calls, 0.084 s avg)
wfcrot : 0.53s CPU ( 28 calls, 0.019 s avg) wfcrot : 0.65s CPU ( 28 calls, 0.023 s avg)
cegterg : 2.44s CPU ( 28 calls, 0.087 s avg) cegterg : 2.36s CPU ( 28 calls, 0.084 s avg)
h_psi : 2.41s CPU ( 241 calls, 0.010 s avg) h_psi : 2.50s CPU ( 241 calls, 0.010 s avg)
g_psi : 0.06s CPU ( 185 calls, 0.000 s avg) g_psi : 0.02s CPU ( 185 calls, 0.000 s avg)
overlap : 0.07s CPU ( 185 calls, 0.000 s avg) overlap : 0.08s CPU ( 185 calls, 0.000 s avg)
diaghg : 0.16s CPU ( 213 calls, 0.001 s avg) diaghg : 0.12s CPU ( 213 calls, 0.001 s avg)
update : 0.04s CPU ( 185 calls, 0.000 s avg) update : 0.10s CPU ( 185 calls, 0.001 s avg)
last : 0.05s CPU ( 57 calls, 0.001 s avg) last : 0.05s CPU ( 57 calls, 0.001 s avg)
h_psi : 2.41s CPU ( 241 calls, 0.010 s avg) h_psi : 2.50s CPU ( 241 calls, 0.010 s avg)
init : 0.04s CPU ( 241 calls, 0.000 s avg) init : 0.04s CPU ( 241 calls, 0.000 s avg)
firstfft : 1.12s CPU ( 1660 calls, 0.001 s avg) firstfft : 1.49s CPU ( 1660 calls, 0.001 s avg)
secondfft : 0.93s CPU ( 1660 calls, 0.001 s avg) secondfft : 0.79s CPU ( 1660 calls, 0.000 s avg)
add_vuspsi : 0.09s CPU ( 241 calls, 0.000 s avg) add_vuspsi : 0.05s CPU ( 241 calls, 0.000 s avg)
s_psi : 0.11s CPU ( 241 calls, 0.000 s avg) s_psi : 0.10s CPU ( 241 calls, 0.000 s avg)
General routines General routines
ccalbec : 0.03s CPU ( 241 calls, 0.000 s avg) ccalbec : 0.04s CPU ( 241 calls, 0.000 s avg)
cft3 : 0.09s CPU ( 31 calls, 0.003 s avg) cft3 : 0.09s CPU ( 31 calls, 0.003 s avg)
cft3s : 1.66s CPU ( 6644 calls, 0.000 s avg) cft3s : 1.58s CPU ( 6644 calls, 0.000 s avg)
interpolate : 0.02s CPU ( 4 calls, 0.005 s avg) interpolate : 0.01s CPU ( 4 calls, 0.003 s avg)
davcio : 0.00s CPU ( 28 calls, 0.000 s avg) davcio : 0.00s CPU ( 28 calls, 0.000 s avg)

113
examples/example13/reference/ni.scf.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.2cvs starts ... Program PWSCF v.3.2cvs starts ...
Today is 30Mar2007 at 3:26:47 Today is 27Jul2007 at 3:28:25
Ultrasoft (Vanderbilt) Pseudopotentials Ultrasoft (Vanderbilt) Pseudopotentials
@ -8,9 +8,6 @@
ntypx = 10 npk = 40000 lmax = 3 ntypx = 10 npk = 40000 lmax = 3
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8 nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
non-colinear magnetization allowed
Generating pointlists ... Generating pointlists ...
new r_m : 0.2917 new r_m : 0.2917
@ -20,14 +17,17 @@
unit-cell volume = 68.0244 (a.u.)^3 unit-cell volume = 68.0244 (a.u.)^3
number of atoms/cell = 1 number of atoms/cell = 1
number of atomic types = 1 number of atomic types = 1
number of electrons = 10.00
number of Kohn-Sham states= 18
kinetic-energy cutoff = 24.0000 Ry kinetic-energy cutoff = 24.0000 Ry
charge density cutoff = 288.0000 Ry charge density cutoff = 288.0000 Ry
convergence threshold = 1.0E-08 convergence threshold = 1.0E-08
beta = 0.7000 mixing beta = 0.7000
number of iterations used = 8 plain mixing number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE (1434) Exchange-correlation = SLA PW PBE PBE (1434)
Noncollinear calculation without spin-orbit Noncollinear calculation without spin-orbit
celldm(1)= 6.480000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(1)= 6.480000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
@ -51,8 +51,8 @@
l(4) = 1 l(4) = 1
l(5) = 2 l(5) = 2
l(6) = 2 l(6) = 2
Q(r) pseudized with 0 coefficients, rinner = 0.000 0.000 0.000 Q(r) pseudized with 0 coefficients
0.000 0.000
atomic species valence mass pseudopotential atomic species valence mass pseudopotential
Ni 10.00 58.69000 Ni( 1.00) Ni 10.00 58.69000 Ni( 1.00)
@ -215,8 +215,17 @@
G cutoff = 306.3252 ( 5601 G-vectors) FFT grid: ( 25, 25, 25) G cutoff = 306.3252 ( 5601 G-vectors) FFT grid: ( 25, 25, 25)
G cutoff = 102.1084 ( 1067 G-vectors) smooth grid: ( 15, 15, 15) G cutoff = 102.1084 ( 1067 G-vectors) smooth grid: ( 15, 15, 15)
nbndx = 72 nbnd = 18 natomwfc = 12 npwx = 144 Largest allocated arrays est. size (Mb) dimensions
nelec = 10.00 nkb = 18 ngl = 104 Kohn-Sham Wavefunctions 0.08 Mb ( 288, 18)
NL pseudopotentials 0.04 Mb ( 144, 18)
Each V/rho on FFT grid 0.24 Mb ( 15625)
Each G-vector array 0.04 Mb ( 5601)
G-vector shells 0.00 Mb ( 104)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.32 Mb ( 288, 72)
Each subspace H/S matrix 0.08 Mb ( 72, 72)
Each <psi_i|beta_j> matrix 0.01 Mb ( 18, 2, 18)
Arrays for rho mixing 1.91 Mb ( 15625, 8)
Check: negative/imaginary core charge= -0.000016 0.000000 Check: negative/imaginary core charge= -0.000016 0.000000
@ -234,11 +243,11 @@
polar coord.: r, theta, phi [deg] : 0.886502 90.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.886502 90.000000 0.000000
============================================================================== ==============================================================================
Starting wfc are atomic + 6 random wfc Starting wfc are 12 atomic + 6 random wfc
total cpu time spent up to now is 6.65 secs total cpu time spent up to now is 6.63 secs
per-process dynamical memory: 5.9 Mb per-process dynamical memory: 7.7 Mb
Self-consistent Calculation Self-consistent Calculation
@ -257,7 +266,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 27.16 secs total cpu time spent up to now is 26.52 secs
total energy = -85.73527055 Ry total energy = -85.73527055 Ry
Harris-Foulkes estimate = -85.96913600 Ry Harris-Foulkes estimate = -85.96913600 Ry
@ -281,7 +290,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 42.71 secs total cpu time spent up to now is 41.84 secs
total energy = -85.80723796 Ry total energy = -85.80723796 Ry
Harris-Foulkes estimate = -86.01742171 Ry Harris-Foulkes estimate = -86.01742171 Ry
@ -305,7 +314,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 55.33 secs total cpu time spent up to now is 54.12 secs
total energy = -85.89137999 Ry total energy = -85.89137999 Ry
Harris-Foulkes estimate = -85.89085638 Ry Harris-Foulkes estimate = -85.89085638 Ry
@ -329,7 +338,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 76.95 secs total cpu time spent up to now is 74.72 secs
total energy = -85.89189534 Ry total energy = -85.89189534 Ry
Harris-Foulkes estimate = -85.89188964 Ry Harris-Foulkes estimate = -85.89188964 Ry
@ -353,7 +362,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 89.02 secs total cpu time spent up to now is 86.89 secs
total energy = -85.89190143 Ry total energy = -85.89190143 Ry
Harris-Foulkes estimate = -85.89189967 Ry Harris-Foulkes estimate = -85.89189967 Ry
@ -377,7 +386,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 102.31 secs total cpu time spent up to now is 99.87 secs
total energy = -85.89190272 Ry total energy = -85.89190272 Ry
Harris-Foulkes estimate = -85.89190224 Ry Harris-Foulkes estimate = -85.89190224 Ry
@ -401,7 +410,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 115.41 secs total cpu time spent up to now is 112.54 secs
total energy = -85.89190272 Ry total energy = -85.89190272 Ry
Harris-Foulkes estimate = -85.89190275 Ry Harris-Foulkes estimate = -85.89190275 Ry
@ -425,7 +434,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 127.89 secs total cpu time spent up to now is 124.73 secs
End of self-consistent calculation End of self-consistent calculation
@ -1314,49 +1323,49 @@
Writing output data file ni.save Writing output data file ni.save
PWSCF : 2m 8.17s CPU time, 2m18.53s wall time PWSCF : 2m 5.02s CPU time, 2m20.09s wall time
init_run : 6.56s CPU init_run : 6.54s CPU
electrons : 121.24s CPU electrons : 118.10s CPU
electrons : 121.24s CPU electrons : 118.10s CPU
c_bands : 96.64s CPU ( 8 calls, 12.080 s avg) c_bands : 93.18s CPU ( 8 calls, 11.647 s avg)
sum_band : 22.27s CPU ( 8 calls, 2.784 s avg) sum_band : 22.69s CPU ( 8 calls, 2.836 s avg)
v_of_rho : 0.99s CPU ( 9 calls, 0.110 s avg) v_of_rho : 1.02s CPU ( 9 calls, 0.113 s avg)
v_h : 0.04s CPU ( 9 calls, 0.004 s avg) v_h : 0.04s CPU ( 9 calls, 0.004 s avg)
v_xc : 0.95s CPU ( 9 calls, 0.106 s avg) v_xc : 0.98s CPU ( 9 calls, 0.109 s avg)
newd : 0.97s CPU ( 9 calls, 0.108 s avg) newd : 0.95s CPU ( 9 calls, 0.106 s avg)
mix_rho : 0.02s CPU ( 8 calls, 0.002 s avg) mix_rho : 0.00s CPU ( 8 calls, 0.000 s avg)
c_bands : 96.64s CPU ( 8 calls, 12.080 s avg) c_bands : 93.18s CPU ( 8 calls, 11.647 s avg)
init_us_2 : 0.45s CPU ( 2448 calls, 0.000 s avg) init_us_2 : 0.49s CPU ( 2448 calls, 0.000 s avg)
cegterg : 95.15s CPU ( 1152 calls, 0.083 s avg) cegterg : 91.73s CPU ( 1152 calls, 0.080 s avg)
sum_band : 22.27s CPU ( 8 calls, 2.784 s avg) sum_band : 22.69s CPU ( 8 calls, 2.836 s avg)
becsum : 0.53s CPU ( 1152 calls, 0.000 s avg) becsum : 0.56s CPU ( 1152 calls, 0.000 s avg)
addusdens : 1.25s CPU ( 8 calls, 0.156 s avg) addusdens : 1.26s CPU ( 8 calls, 0.158 s avg)
wfcrot : 4.45s CPU ( 144 calls, 0.031 s avg) wfcrot : 4.30s CPU ( 144 calls, 0.030 s avg)
cegterg : 95.15s CPU ( 1152 calls, 0.083 s avg) cegterg : 91.73s CPU ( 1152 calls, 0.080 s avg)
h_psi : 77.38s CPU ( 3629 calls, 0.021 s avg) h_psi : 77.41s CPU ( 3629 calls, 0.021 s avg)
g_psi : 0.57s CPU ( 2333 calls, 0.000 s avg) g_psi : 0.37s CPU ( 2333 calls, 0.000 s avg)
overlap : 3.82s CPU ( 2333 calls, 0.002 s avg) overlap : 2.26s CPU ( 2333 calls, 0.001 s avg)
diaghg : 8.31s CPU ( 3485 calls, 0.002 s avg) diaghg : 8.55s CPU ( 3485 calls, 0.002 s avg)
update : 2.48s CPU ( 2333 calls, 0.001 s avg) update : 1.98s CPU ( 2333 calls, 0.001 s avg)
last : 1.71s CPU ( 1152 calls, 0.001 s avg) last : 0.93s CPU ( 1152 calls, 0.001 s avg)
h_psi : 77.38s CPU ( 3629 calls, 0.021 s avg) h_psi : 77.41s CPU ( 3629 calls, 0.021 s avg)
init : 1.49s CPU ( 3629 calls, 0.000 s avg) init : 1.05s CPU ( 3629 calls, 0.000 s avg)
firstfft : 40.65s CPU ( 52895 calls, 0.001 s avg) firstfft : 41.16s CPU ( 52895 calls, 0.001 s avg)
secondfft : 26.60s CPU ( 52895 calls, 0.001 s avg) secondfft : 27.45s CPU ( 52895 calls, 0.001 s avg)
add_vuspsi : 2.17s CPU ( 3629 calls, 0.001 s avg) add_vuspsi : 1.85s CPU ( 3629 calls, 0.001 s avg)
s_psi : 2.88s CPU ( 3629 calls, 0.001 s avg) s_psi : 2.34s CPU ( 3629 calls, 0.001 s avg)
General routines General routines
ccalbec : 1.94s CPU ( 4781 calls, 0.000 s avg) ccalbec : 1.29s CPU ( 4781 calls, 0.000 s avg)
cft3 : 1.18s CPU ( 359 calls, 0.003 s avg) cft3 : 1.18s CPU ( 359 calls, 0.003 s avg)
cft3s : 60.49s CPU ( 253120 calls, 0.000 s avg) cft3s : 60.49s CPU ( 253120 calls, 0.000 s avg)
interpolate : 0.27s CPU ( 68 calls, 0.004 s avg) interpolate : 0.27s CPU ( 68 calls, 0.004 s avg)
davcio : 0.05s CPU ( 3600 calls, 0.000 s avg) davcio : 0.07s CPU ( 3600 calls, 0.000 s avg)

249
examples/example13/reference/o2.relax.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.2cvs starts ... Program PWSCF v.3.2cvs starts ...
Today is 30Mar2007 at 3:29:12 Today is 27Jul2007 at 3:30:52
Ultrasoft (Vanderbilt) Pseudopotentials Ultrasoft (Vanderbilt) Pseudopotentials
@ -8,9 +8,6 @@
ntypx = 10 npk = 40000 lmax = 3 ntypx = 10 npk = 40000 lmax = 3
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8 nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
non-colinear magnetization allowed
Generating pointlists ... Generating pointlists ...
new r_m : 0.1429 new r_m : 0.1429
@ -20,16 +17,19 @@
unit-cell volume = 421.8750 (a.u.)^3 unit-cell volume = 421.8750 (a.u.)^3
number of atoms/cell = 2 number of atoms/cell = 2
number of atomic types = 2 number of atomic types = 2
number of electrons = 12.00
number of Kohn-Sham states= 20
kinetic-energy cutoff = 25.0000 Ry kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 200.0000 Ry charge density cutoff = 200.0000 Ry
convergence threshold = 1.0E-06 convergence threshold = 1.0E-06
beta = 0.2000 mixing beta = 0.2000
number of iterations used = 8 plain mixing number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE (1434) Exchange-correlation = SLA PW PBE PBE (1434)
nstep = 50 nstep = 50
Noncollinear calculation without spin-orbit Noncollinear calculation without spin-orbit
celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
@ -51,8 +51,8 @@
l(2) = 0 l(2) = 0
l(3) = 1 l(3) = 1
l(4) = 1 l(4) = 1
Q(r) pseudized with 0 coefficients, rinner = 0.000 0.000 0.000 Q(r) pseudized with 0 coefficients
0.000 0.000
PseudoPot. # 2 for O read from file O.pbe-rrkjus.UPF PseudoPot. # 2 for O read from file O.pbe-rrkjus.UPF
Pseudo is Ultrasoft, Zval = 6.0 Pseudo is Ultrasoft, Zval = 6.0
@ -61,8 +61,8 @@
l(2) = 0 l(2) = 0
l(3) = 1 l(3) = 1
l(4) = 1 l(4) = 1
Q(r) pseudized with 0 coefficients, rinner = 0.000 0.000 0.000 Q(r) pseudized with 0 coefficients
0.000 0.000
atomic species valence mass pseudopotential atomic species valence mass pseudopotential
O1 6.00 55.84700 O ( 1.00) O1 6.00 55.84700 O ( 1.00)
@ -84,8 +84,17 @@
G cutoff = 284.9658 ( 20005 G-vectors) FFT grid: ( 36, 36, 36) G cutoff = 284.9658 ( 20005 G-vectors) FFT grid: ( 36, 36, 36)
G cutoff = 142.4829 ( 7123 G-vectors) smooth grid: ( 24, 24, 24) G cutoff = 142.4829 ( 7123 G-vectors) smooth grid: ( 24, 24, 24)
nbndx = 80 nbnd = 20 natomwfc = 16 npwx = 895 Largest allocated arrays est. size (Mb) dimensions
nelec = 12.00 nkb = 16 ngl = 239 Kohn-Sham Wavefunctions 0.55 Mb ( 1790, 20)
NL pseudopotentials 0.22 Mb ( 895, 16)
Each V/rho on FFT grid 0.71 Mb ( 46656)
Each G-vector array 0.15 Mb ( 20005)
G-vector shells 0.00 Mb ( 239)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 2.19 Mb ( 1790, 80)
Each subspace H/S matrix 0.10 Mb ( 80, 80)
Each <psi_i|beta_j> matrix 0.01 Mb ( 16, 2, 20)
Arrays for rho mixing 5.70 Mb ( 46656, 8)
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
@ -110,11 +119,11 @@
polar coord.: r, theta, phi [deg] : 1.717767 90.000000 0.000000 polar coord.: r, theta, phi [deg] : 1.717767 90.000000 0.000000
============================================================================== ==============================================================================
Starting wfc are atomic + 4 random wfc Starting wfc are 16 atomic + 4 random wfc
total cpu time spent up to now is 2.87 secs total cpu time spent up to now is 2.99 secs
per-process dynamical memory: 15.5 Mb per-process dynamical memory: 17.3 Mb
Self-consistent Calculation Self-consistent Calculation
@ -142,7 +151,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 4.76 secs total cpu time spent up to now is 4.78 secs
total energy = -63.26180034 Ry total energy = -63.26180034 Ry
Harris-Foulkes estimate = -63.17437301 Ry Harris-Foulkes estimate = -63.17437301 Ry
@ -177,7 +186,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 6.45 secs total cpu time spent up to now is 6.38 secs
total energy = -63.41641937 Ry total energy = -63.41641937 Ry
Harris-Foulkes estimate = -63.26300468 Ry Harris-Foulkes estimate = -63.26300468 Ry
@ -212,7 +221,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 8.06 secs total cpu time spent up to now is 8.00 secs
total energy = -63.42541385 Ry total energy = -63.42541385 Ry
Harris-Foulkes estimate = -63.42526612 Ry Harris-Foulkes estimate = -63.42526612 Ry
@ -247,7 +256,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 9.96 secs total cpu time spent up to now is 9.84 secs
total energy = -63.42608829 Ry total energy = -63.42608829 Ry
Harris-Foulkes estimate = -63.42587690 Ry Harris-Foulkes estimate = -63.42587690 Ry
@ -282,7 +291,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 11.75 secs total cpu time spent up to now is 11.49 secs
total energy = -63.42632044 Ry total energy = -63.42632044 Ry
Harris-Foulkes estimate = -63.42612596 Ry Harris-Foulkes estimate = -63.42612596 Ry
@ -317,7 +326,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 13.56 secs total cpu time spent up to now is 13.21 secs
total energy = -63.42646085 Ry total energy = -63.42646085 Ry
Harris-Foulkes estimate = -63.42633779 Ry Harris-Foulkes estimate = -63.42633779 Ry
@ -352,7 +361,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 15.28 secs total cpu time spent up to now is 14.93 secs
total energy = -63.42646720 Ry total energy = -63.42646720 Ry
Harris-Foulkes estimate = -63.42646455 Ry Harris-Foulkes estimate = -63.42646455 Ry
@ -387,7 +396,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 17.04 secs total cpu time spent up to now is 16.67 secs
total energy = -63.42643068 Ry total energy = -63.42643068 Ry
Harris-Foulkes estimate = -63.42646761 Ry Harris-Foulkes estimate = -63.42646761 Ry
@ -420,7 +429,7 @@
============================================================================== ==============================================================================
total cpu time spent up to now is 18.71 secs total cpu time spent up to now is 18.31 secs
End of self-consistent calculation End of self-consistent calculation
@ -479,9 +488,9 @@ O2 0.172783453 0.172783444 0.172783444
it, count: 1 0 0 it, count: 1 0 0
1.000000 2.000000 3.000000 1.000000 2.000000 3.000000
total cpu time spent up to now is 20.47 secs total cpu time spent up to now is 20.13 secs
per-process dynamical memory: 15.5 Mb per-process dynamical memory: 17.3 Mb
Self-consistent Calculation Self-consistent Calculation
@ -511,7 +520,7 @@ O2 0.172783453 0.172783444 0.172783444
============================================================================== ==============================================================================
total cpu time spent up to now is 22.94 secs total cpu time spent up to now is 22.38 secs
total energy = -63.22117907 Ry total energy = -63.22117907 Ry
Harris-Foulkes estimate = -63.23708673 Ry Harris-Foulkes estimate = -63.23708673 Ry
@ -546,7 +555,7 @@ O2 0.172783453 0.172783444 0.172783444
============================================================================== ==============================================================================
total cpu time spent up to now is 24.59 secs total cpu time spent up to now is 24.02 secs
total energy = -63.21081181 Ry total energy = -63.21081181 Ry
Harris-Foulkes estimate = -63.22308375 Ry Harris-Foulkes estimate = -63.22308375 Ry
@ -581,7 +590,7 @@ O2 0.172783453 0.172783444 0.172783444
============================================================================== ==============================================================================
total cpu time spent up to now is 26.37 secs total cpu time spent up to now is 25.71 secs
total energy = -63.21840188 Ry total energy = -63.21840188 Ry
Harris-Foulkes estimate = -63.21761904 Ry Harris-Foulkes estimate = -63.21761904 Ry
@ -616,7 +625,7 @@ O2 0.172783453 0.172783444 0.172783444
============================================================================== ==============================================================================
total cpu time spent up to now is 28.20 secs total cpu time spent up to now is 27.48 secs
total energy = -63.21877669 Ry total energy = -63.21877669 Ry
Harris-Foulkes estimate = -63.21940032 Ry Harris-Foulkes estimate = -63.21940032 Ry
@ -651,7 +660,7 @@ O2 0.172783453 0.172783444 0.172783444
============================================================================== ==============================================================================
total cpu time spent up to now is 29.96 secs total cpu time spent up to now is 29.21 secs
total energy = -63.21919355 Ry total energy = -63.21919355 Ry
Harris-Foulkes estimate = -63.21907873 Ry Harris-Foulkes estimate = -63.21907873 Ry
@ -686,7 +695,7 @@ O2 0.172783453 0.172783444 0.172783444
============================================================================== ==============================================================================
total cpu time spent up to now is 31.75 secs total cpu time spent up to now is 30.86 secs
total energy = -63.21934116 Ry total energy = -63.21934116 Ry
Harris-Foulkes estimate = -63.21921706 Ry Harris-Foulkes estimate = -63.21921706 Ry
@ -721,7 +730,7 @@ O2 0.172783453 0.172783444 0.172783444
============================================================================== ==============================================================================
total cpu time spent up to now is 33.47 secs total cpu time spent up to now is 32.51 secs
total energy = -63.21945558 Ry total energy = -63.21945558 Ry
Harris-Foulkes estimate = -63.21934431 Ry Harris-Foulkes estimate = -63.21934431 Ry
@ -756,7 +765,7 @@ O2 0.172783453 0.172783444 0.172783444
============================================================================== ==============================================================================
total cpu time spent up to now is 35.19 secs total cpu time spent up to now is 34.25 secs
total energy = -63.21955123 Ry total energy = -63.21955123 Ry
Harris-Foulkes estimate = -63.21945740 Ry Harris-Foulkes estimate = -63.21945740 Ry
@ -791,7 +800,7 @@ O2 0.172783453 0.172783444 0.172783444
============================================================================== ==============================================================================
total cpu time spent up to now is 36.85 secs total cpu time spent up to now is 35.94 secs
total energy = -63.21958879 Ry total energy = -63.21958879 Ry
Harris-Foulkes estimate = -63.21955224 Ry Harris-Foulkes estimate = -63.21955224 Ry
@ -826,7 +835,7 @@ O2 0.172783453 0.172783444 0.172783444
============================================================================== ==============================================================================
total cpu time spent up to now is 38.53 secs total cpu time spent up to now is 37.62 secs
total energy = -63.21961994 Ry total energy = -63.21961994 Ry
Harris-Foulkes estimate = -63.21958970 Ry Harris-Foulkes estimate = -63.21958970 Ry
@ -861,7 +870,7 @@ O2 0.172783453 0.172783444 0.172783444
============================================================================== ==============================================================================
total cpu time spent up to now is 40.20 secs total cpu time spent up to now is 39.23 secs
total energy = -63.21964581 Ry total energy = -63.21964581 Ry
Harris-Foulkes estimate = -63.21962040 Ry Harris-Foulkes estimate = -63.21962040 Ry
@ -896,7 +905,7 @@ O2 0.172783453 0.172783444 0.172783444
============================================================================== ==============================================================================
total cpu time spent up to now is 41.96 secs total cpu time spent up to now is 40.95 secs
total energy = -63.21965447 Ry total energy = -63.21965447 Ry
Harris-Foulkes estimate = -63.21964614 Ry Harris-Foulkes estimate = -63.21964614 Ry
@ -929,7 +938,7 @@ O2 0.172783453 0.172783444 0.172783444
============================================================================== ==============================================================================
total cpu time spent up to now is 43.62 secs total cpu time spent up to now is 42.52 secs
End of self-consistent calculation End of self-consistent calculation
@ -973,7 +982,7 @@ O2 0.172783453 0.172783444 0.172783444
CASE: energy_new > energy_old CASE: energy_new > energy_old
new trust radius = 0.1675095259 bohr new trust radius = 0.1675095258 bohr
new conv_thr = 0.0000010000 Ry new conv_thr = 0.0000010000 Ry
@ -989,9 +998,9 @@ O2 0.190881938 0.190881935 0.190881935
it, count: 1 0 0 it, count: 1 0 0
1.000000 2.000000 3.000000 1.000000 2.000000 3.000000
total cpu time spent up to now is 45.31 secs total cpu time spent up to now is 44.27 secs
per-process dynamical memory: 15.5 Mb per-process dynamical memory: 17.3 Mb
Self-consistent Calculation Self-consistent Calculation
@ -1021,7 +1030,7 @@ O2 0.190881938 0.190881935 0.190881935
============================================================================== ==============================================================================
total cpu time spent up to now is 47.66 secs total cpu time spent up to now is 46.42 secs
total energy = -63.47793074 Ry total energy = -63.47793074 Ry
Harris-Foulkes estimate = -63.48919967 Ry Harris-Foulkes estimate = -63.48919967 Ry
@ -1056,7 +1065,7 @@ O2 0.190881938 0.190881935 0.190881935
============================================================================== ==============================================================================
total cpu time spent up to now is 49.35 secs total cpu time spent up to now is 48.04 secs
total energy = -63.47149169 Ry total energy = -63.47149169 Ry
Harris-Foulkes estimate = -63.47939388 Ry Harris-Foulkes estimate = -63.47939388 Ry
@ -1091,7 +1100,7 @@ O2 0.190881938 0.190881935 0.190881935
============================================================================== ==============================================================================
total cpu time spent up to now is 51.16 secs total cpu time spent up to now is 49.72 secs
total energy = -63.47574195 Ry total energy = -63.47574195 Ry
Harris-Foulkes estimate = -63.47509519 Ry Harris-Foulkes estimate = -63.47509519 Ry
@ -1126,7 +1135,7 @@ O2 0.190881938 0.190881935 0.190881935
============================================================================== ==============================================================================
total cpu time spent up to now is 52.80 secs total cpu time spent up to now is 51.31 secs
total energy = -63.47608118 Ry total energy = -63.47608118 Ry
Harris-Foulkes estimate = -63.47590039 Ry Harris-Foulkes estimate = -63.47590039 Ry
@ -1161,7 +1170,7 @@ O2 0.190881938 0.190881935 0.190881935
============================================================================== ==============================================================================
total cpu time spent up to now is 54.61 secs total cpu time spent up to now is 53.00 secs
total energy = -63.47625286 Ry total energy = -63.47625286 Ry
Harris-Foulkes estimate = -63.47609517 Ry Harris-Foulkes estimate = -63.47609517 Ry
@ -1196,7 +1205,7 @@ O2 0.190881938 0.190881935 0.190881935
============================================================================== ==============================================================================
total cpu time spent up to now is 56.30 secs total cpu time spent up to now is 54.68 secs
total energy = -63.47634352 Ry total energy = -63.47634352 Ry
Harris-Foulkes estimate = -63.47625688 Ry Harris-Foulkes estimate = -63.47625688 Ry
@ -1231,7 +1240,7 @@ O2 0.190881938 0.190881935 0.190881935
============================================================================== ==============================================================================
total cpu time spent up to now is 58.06 secs total cpu time spent up to now is 56.38 secs
total energy = -63.47637789 Ry total energy = -63.47637789 Ry
Harris-Foulkes estimate = -63.47634464 Ry Harris-Foulkes estimate = -63.47634464 Ry
@ -1266,7 +1275,7 @@ O2 0.190881938 0.190881935 0.190881935
============================================================================== ==============================================================================
total cpu time spent up to now is 59.78 secs total cpu time spent up to now is 58.05 secs
total energy = -63.47637710 Ry total energy = -63.47637710 Ry
Harris-Foulkes estimate = -63.47637861 Ry Harris-Foulkes estimate = -63.47637861 Ry
@ -1301,7 +1310,7 @@ O2 0.190881938 0.190881935 0.190881935
============================================================================== ==============================================================================
total cpu time spent up to now is 61.55 secs total cpu time spent up to now is 59.74 secs
total energy = -63.47637435 Ry total energy = -63.47637435 Ry
Harris-Foulkes estimate = -63.47637768 Ry Harris-Foulkes estimate = -63.47637768 Ry
@ -1336,7 +1345,7 @@ O2 0.190881938 0.190881935 0.190881935
============================================================================== ==============================================================================
total cpu time spent up to now is 63.30 secs total cpu time spent up to now is 61.42 secs
total energy = -63.47637628 Ry total energy = -63.47637628 Ry
Harris-Foulkes estimate = -63.47637473 Ry Harris-Foulkes estimate = -63.47637473 Ry
@ -1369,7 +1378,7 @@ O2 0.190881938 0.190881935 0.190881935
============================================================================== ==============================================================================
total cpu time spent up to now is 64.92 secs total cpu time spent up to now is 63.05 secs
End of self-consistent calculation End of self-consistent calculation
@ -1413,7 +1422,7 @@ O2 0.190881938 0.190881935 0.190881935
CASE: energy_new < energy_old CASE: energy_new < energy_old
new trust radius = 0.0764099467 bohr new trust radius = 0.0764099471 bohr
new conv_thr = 0.0000010000 Ry new conv_thr = 0.0000010000 Ry
@ -1429,9 +1438,9 @@ O2 0.186722703 0.186722707 0.186722707
it, count: 1 0 0 it, count: 1 0 0
1.000000 2.000000 3.000000 1.000000 2.000000 3.000000
total cpu time spent up to now is 66.67 secs total cpu time spent up to now is 64.81 secs
per-process dynamical memory: 15.5 Mb per-process dynamical memory: 17.3 Mb
Self-consistent Calculation Self-consistent Calculation
@ -1461,7 +1470,7 @@ O2 0.186722703 0.186722707 0.186722707
============================================================================== ==============================================================================
total cpu time spent up to now is 68.93 secs total cpu time spent up to now is 66.82 secs
total energy = -63.47729050 Ry total energy = -63.47729050 Ry
Harris-Foulkes estimate = -63.47756772 Ry Harris-Foulkes estimate = -63.47756772 Ry
@ -1496,7 +1505,7 @@ O2 0.186722703 0.186722707 0.186722707
============================================================================== ==============================================================================
total cpu time spent up to now is 70.59 secs total cpu time spent up to now is 68.45 secs
total energy = -63.47719101 Ry total energy = -63.47719101 Ry
Harris-Foulkes estimate = -63.47733081 Ry Harris-Foulkes estimate = -63.47733081 Ry
@ -1531,7 +1540,7 @@ O2 0.186722703 0.186722707 0.186722707
============================================================================== ==============================================================================
total cpu time spent up to now is 72.35 secs total cpu time spent up to now is 70.14 secs
total energy = -63.47733818 Ry total energy = -63.47733818 Ry
Harris-Foulkes estimate = -63.47732894 Ry Harris-Foulkes estimate = -63.47732894 Ry
@ -1566,7 +1575,7 @@ O2 0.186722703 0.186722707 0.186722707
============================================================================== ==============================================================================
total cpu time spent up to now is 74.08 secs total cpu time spent up to now is 71.80 secs
total energy = -63.47736522 Ry total energy = -63.47736522 Ry
Harris-Foulkes estimate = -63.47735013 Ry Harris-Foulkes estimate = -63.47735013 Ry
@ -1601,9 +1610,9 @@ O2 0.186722703 0.186722707 0.186722707
============================================================================== ==============================================================================
total cpu time spent up to now is 75.81 secs total cpu time spent up to now is 73.49 secs
total energy = -63.47738625 Ry total energy = -63.47738624 Ry
Harris-Foulkes estimate = -63.47736723 Ry Harris-Foulkes estimate = -63.47736723 Ry
estimated scf accuracy < 0.00000281 Ry estimated scf accuracy < 0.00000281 Ry
@ -1634,7 +1643,7 @@ O2 0.186722703 0.186722707 0.186722707
============================================================================== ==============================================================================
total cpu time spent up to now is 77.48 secs total cpu time spent up to now is 75.15 secs
End of self-consistent calculation End of self-consistent calculation
@ -1652,10 +1661,10 @@ O2 0.186722703 0.186722707 0.186722707
The total energy is the sum of the following terms: The total energy is the sum of the following terms:
one-electron contribution = -63.90933463 Ry one-electron contribution = -63.90933464 Ry
hartree contribution = 34.95030448 Ry hartree contribution = 34.95030449 Ry
xc contribution = -13.65489635 Ry xc contribution = -13.65489635 Ry
ewald contribution = -20.86017779 Ry ewald contribution = -20.86017778 Ry
smearing contrib. (-TS) = -0.00329995 Ry smearing contrib. (-TS) = -0.00329995 Ry
total magnetization = 1.97 0.00 0.00 Bohr mag/cell total magnetization = 1.97 0.00 0.00 Bohr mag/cell
@ -1674,11 +1683,11 @@ O2 0.186722703 0.186722707 0.186722707
number of bfgs steps = 2 number of bfgs steps = 2
energy old = -63.4764284842 Ry energy old = -63.4764284842 Ry
energy new = -63.4774042382 Ry energy new = -63.4774042381 Ry
CASE: energy_new < energy_old CASE: energy_new < energy_old
new trust radius = 0.0371738630 bohr new trust radius = 0.0371738633 bohr
new conv_thr = 0.0000009758 Ry new conv_thr = 0.0000009758 Ry
@ -1694,9 +1703,9 @@ O2 0.188746193 0.188746195 0.188746195
it, count: 1 0 0 it, count: 1 0 0
1.000000 2.000000 3.000000 1.000000 2.000000 3.000000
total cpu time spent up to now is 79.25 secs total cpu time spent up to now is 76.89 secs
per-process dynamical memory: 15.5 Mb per-process dynamical memory: 17.3 Mb
Self-consistent Calculation Self-consistent Calculation
@ -1724,7 +1733,7 @@ O2 0.188746193 0.188746195 0.188746195
============================================================================== ==============================================================================
total cpu time spent up to now is 81.36 secs total cpu time spent up to now is 78.90 secs
total energy = -63.47934357 Ry total energy = -63.47934357 Ry
Harris-Foulkes estimate = -63.47941720 Ry Harris-Foulkes estimate = -63.47941720 Ry
@ -1757,7 +1766,7 @@ O2 0.188746193 0.188746195 0.188746195
============================================================================== ==============================================================================
total cpu time spent up to now is 83.02 secs total cpu time spent up to now is 80.50 secs
total energy = -63.47929152 Ry total energy = -63.47929152 Ry
Harris-Foulkes estimate = -63.47935481 Ry Harris-Foulkes estimate = -63.47935481 Ry
@ -1792,7 +1801,7 @@ O2 0.188746193 0.188746195 0.188746195
============================================================================== ==============================================================================
total cpu time spent up to now is 84.84 secs total cpu time spent up to now is 82.18 secs
total energy = -63.47933711 Ry total energy = -63.47933711 Ry
Harris-Foulkes estimate = -63.47932638 Ry Harris-Foulkes estimate = -63.47932638 Ry
@ -1827,7 +1836,7 @@ O2 0.188746193 0.188746195 0.188746195
============================================================================== ==============================================================================
total cpu time spent up to now is 86.57 secs total cpu time spent up to now is 83.90 secs
total energy = -63.47933529 Ry total energy = -63.47933529 Ry
Harris-Foulkes estimate = -63.47933978 Ry Harris-Foulkes estimate = -63.47933978 Ry
@ -1860,7 +1869,7 @@ O2 0.188746193 0.188746195 0.188746195
============================================================================== ==============================================================================
total cpu time spent up to now is 88.29 secs total cpu time spent up to now is 85.48 secs
End of self-consistent calculation End of self-consistent calculation
@ -1878,7 +1887,7 @@ O2 0.188746193 0.188746195 0.188746195
The total energy is the sum of the following terms: The total energy is the sum of the following terms:
one-electron contribution = -62.76871099 Ry one-electron contribution = -62.76871100 Ry
hartree contribution = 34.41877259 Ry hartree contribution = 34.41877259 Ry
xc contribution = -13.60845515 Ry xc contribution = -13.60845515 Ry
ewald contribution = -21.51761803 Ry ewald contribution = -21.51761803 Ry
@ -1891,20 +1900,20 @@ O2 0.188746193 0.188746195 0.188746195
Forces acting on atoms (Ry/au): Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00574894 0.00574894 0.00574894 atom 1 type 1 force = 0.00574894 0.00574893 0.00574893
atom 2 type 2 force = -0.00574894 -0.00574894 -0.00574894 atom 2 type 2 force = -0.00574894 -0.00574893 -0.00574893
Total force = 0.014082 Total SCF correction = 0.000692 Total force = 0.014082 Total SCF correction = 0.000692
number of scf cycles = 5 number of scf cycles = 5
number of bfgs steps = 3 number of bfgs steps = 3
energy old = -63.4774042382 Ry energy old = -63.4774042381 Ry
energy new = -63.4793701756 Ry energy new = -63.4793701756 Ry
CASE: energy_new < energy_old CASE: energy_new < energy_old
new trust radius = 0.0037738791 bohr new trust radius = 0.0037738790 bohr
new conv_thr = 0.0000005749 Ry new conv_thr = 0.0000005749 Ry
@ -1920,9 +1929,9 @@ O2 0.188540769 0.188540771 0.188540771
it, count: 1 0 0 it, count: 1 0 0
1.000000 2.000000 3.000000 1.000000 2.000000 3.000000
total cpu time spent up to now is 90.06 secs total cpu time spent up to now is 87.21 secs
per-process dynamical memory: 15.5 Mb per-process dynamical memory: 17.3 Mb
Self-consistent Calculation Self-consistent Calculation
@ -1956,10 +1965,10 @@ O2 0.188540769 0.188540771 0.188540771
============================================================================== ==============================================================================
total cpu time spent up to now is 92.89 secs total cpu time spent up to now is 89.89 secs
total energy = -63.47939957 Ry total energy = -63.47939957 Ry
Harris-Foulkes estimate = -63.48871137 Ry Harris-Foulkes estimate = -63.48871136 Ry
estimated scf accuracy < 0.00000329 Ry estimated scf accuracy < 0.00000329 Ry
total magnetization = 1.97 0.00 0.00 Bohr mag/cell total magnetization = 1.97 0.00 0.00 Bohr mag/cell
@ -1989,7 +1998,7 @@ O2 0.188540769 0.188540771 0.188540771
============================================================================== ==============================================================================
total cpu time spent up to now is 94.52 secs total cpu time spent up to now is 91.51 secs
total energy = -63.47939958 Ry total energy = -63.47939958 Ry
Harris-Foulkes estimate = -63.47939964 Ry Harris-Foulkes estimate = -63.47939964 Ry
@ -2022,7 +2031,7 @@ O2 0.188540769 0.188540771 0.188540771
============================================================================== ==============================================================================
total cpu time spent up to now is 96.16 secs total cpu time spent up to now is 93.11 secs
End of self-consistent calculation End of self-consistent calculation
@ -2078,51 +2087,51 @@ O2 0.188540769 0.188540771 0.188540771
Writing output data file o2.save Writing output data file o2.save
PWSCF : 1m37.13s CPU time, 2m 9.59s wall time PWSCF : 1m34.06s CPU time, 2m 9.07s wall time
init_run : 2.75s CPU init_run : 2.87s CPU
electrons : 84.55s CPU ( 6 calls, 14.092 s avg) electrons : 81.32s CPU ( 6 calls, 13.553 s avg)
update_pot : 2.51s CPU ( 5 calls, 0.502 s avg) update_pot : 2.47s CPU ( 5 calls, 0.494 s avg)
forces : 5.36s CPU ( 6 calls, 0.893 s avg) forces : 5.45s CPU ( 6 calls, 0.908 s avg)
electrons : 84.55s CPU ( 6 calls, 14.092 s avg) electrons : 81.32s CPU ( 6 calls, 13.553 s avg)
c_bands : 24.17s CPU ( 48 calls, 0.504 s avg) c_bands : 20.80s CPU ( 48 calls, 0.433 s avg)
sum_band : 24.09s CPU ( 48 calls, 0.502 s avg) sum_band : 24.50s CPU ( 48 calls, 0.510 s avg)
v_of_rho : 18.54s CPU ( 53 calls, 0.350 s avg) v_of_rho : 18.32s CPU ( 53 calls, 0.346 s avg)
v_h : 0.60s CPU ( 53 calls, 0.011 s avg) v_h : 0.69s CPU ( 53 calls, 0.013 s avg)
v_xc : 17.93s CPU ( 53 calls, 0.338 s avg) v_xc : 17.63s CPU ( 53 calls, 0.333 s avg)
newd : 12.47s CPU ( 53 calls, 0.235 s avg) newd : 12.52s CPU ( 53 calls, 0.236 s avg)
mix_rho : 0.75s CPU ( 48 calls, 0.016 s avg) mix_rho : 0.84s CPU ( 48 calls, 0.018 s avg)
c_bands : 24.17s CPU ( 48 calls, 0.504 s avg) c_bands : 20.80s CPU ( 48 calls, 0.433 s avg)
init_us_2 : 0.08s CPU ( 97 calls, 0.001 s avg) init_us_2 : 0.12s CPU ( 97 calls, 0.001 s avg)
cegterg : 24.01s CPU ( 48 calls, 0.500 s avg) cegterg : 20.66s CPU ( 48 calls, 0.430 s avg)
sum_band : 24.09s CPU ( 48 calls, 0.502 s avg) sum_band : 24.50s CPU ( 48 calls, 0.510 s avg)
becsum : 0.01s CPU ( 48 calls, 0.000 s avg) becsum : 0.00s CPU ( 48 calls, 0.000 s avg)
addusdens : 14.92s CPU ( 48 calls, 0.311 s avg) addusdens : 15.17s CPU ( 48 calls, 0.316 s avg)
wfcrot : 0.20s CPU wfcrot : 0.20s CPU
cegterg : 24.01s CPU ( 48 calls, 0.500 s avg) cegterg : 20.66s CPU ( 48 calls, 0.430 s avg)
h_psi : 17.69s CPU ( 157 calls, 0.113 s avg) h_psi : 17.44s CPU ( 157 calls, 0.111 s avg)
g_psi : 0.18s CPU ( 108 calls, 0.002 s avg) g_psi : 0.21s CPU ( 108 calls, 0.002 s avg)
overlap : 2.19s CPU ( 108 calls, 0.020 s avg) overlap : 0.69s CPU ( 108 calls, 0.006 s avg)
diaghg : 0.47s CPU ( 150 calls, 0.003 s avg) diaghg : 0.47s CPU ( 150 calls, 0.003 s avg)
update : 1.29s CPU ( 108 calls, 0.012 s avg) update : 0.74s CPU ( 108 calls, 0.007 s avg)
last : 0.93s CPU ( 51 calls, 0.018 s avg) last : 0.29s CPU ( 51 calls, 0.006 s avg)
h_psi : 17.69s CPU ( 157 calls, 0.113 s avg) h_psi : 17.44s CPU ( 157 calls, 0.111 s avg)
init : 0.53s CPU ( 157 calls, 0.003 s avg) init : 0.31s CPU ( 157 calls, 0.002 s avg)
firstfft : 9.42s CPU ( 2465 calls, 0.004 s avg) firstfft : 9.37s CPU ( 2465 calls, 0.004 s avg)
secondfft : 5.66s CPU ( 2465 calls, 0.002 s avg) secondfft : 5.68s CPU ( 2465 calls, 0.002 s avg)
add_vuspsi : 0.43s CPU ( 157 calls, 0.003 s avg) add_vuspsi : 0.36s CPU ( 157 calls, 0.002 s avg)
s_psi : 0.62s CPU ( 157 calls, 0.004 s avg) s_psi : 0.50s CPU ( 157 calls, 0.003 s avg)
General routines General routines
ccalbec : 0.55s CPU ( 211 calls, 0.003 s avg) ccalbec : 0.37s CPU ( 211 calls, 0.002 s avg)
cft3 : 17.79s CPU ( 2145 calls, 0.008 s avg) cft3 : 18.42s CPU ( 2145 calls, 0.009 s avg)
cft3s : 14.59s CPU ( 12184 calls, 0.001 s avg) cft3s : 14.25s CPU ( 12184 calls, 0.001 s avg)
interpolate : 4.65s CPU ( 404 calls, 0.012 s avg) interpolate : 4.81s CPU ( 404 calls, 0.012 s avg)
davcio : 0.00s CPU ( 47 calls, 0.000 s avg) davcio : 0.00s CPU ( 47 calls, 0.000 s avg)