mirror of https://gitlab.com/QEF/q-e.git
Examples updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4080 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
parent
e6c266221c
commit
3f020148b6
|
@ -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 =====
|
||||||
|
|
||||||
|
@ -47,9 +44,6 @@
|
||||||
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 =====
|
||||||
|
|
||||||
GEOMETRY:
|
GEOMETRY:
|
||||||
|
@ -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)
|
||||||
|
|
||||||
|
|
|
@ -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 =====
|
||||||
|
|
||||||
|
@ -47,9 +44,6 @@
|
||||||
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 =====
|
||||||
|
|
||||||
GEOMETRY:
|
GEOMETRY:
|
||||||
|
@ -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)
|
||||||
|
|
||||||
|
|
|
@ -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)
|
||||||
|
|
||||||
|
|
|
@ -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)
|
||||||
|
|
||||||
|
|
|
@ -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)
|
||||||
|
|
||||||
|
|
|
@ -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)
|
||||||
|
|
||||||
|
|
|
@ -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)
|
||||||
|
|
||||||
|
|
|
@ -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)
|
||||||
|
|
||||||
|
|
|
@ -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
|
||||||
|
|
|
@ -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
|
||||||
|
|
|
@ -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
|
||||||
|
|
|
@ -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
|
||||||
|
|
|
@ -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)
|
||||||
|
|
||||||
|
|
|
@ -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)
|
||||||
|
|
||||||
|
|
|
@ -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)
|
||||||
|
|
||||||
|
|
|
@ -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)
|
||||||
|
|
||||||
|
|
|
@ -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)
|
||||||
|
|
||||||
|
|
|
@ -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)
|
||||||
|
|
||||||
|
|
|
@ -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)
|
||||||
|
|
||||||
|
|
|
@ -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)
|
||||||
|
|
||||||
|
|
|
@ -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)
|
||||||
|
|
||||||
|
|
|
@ -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)
|
||||||
|
|
||||||
|
|
|
@ -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)
|
||||||
|
|
||||||
|
|
|
@ -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)
|
||||||
|
|
||||||
|
|
|
@ -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)
|
||||||
|
|
||||||
|
|
Loading…
Reference in New Issue