[Pw_forum] Error in davcio running pw4gww
Paolo Giannozzi
paolo.giannozzi at uniud.it
Mon Oct 13 18:10:51 CEST 2014
On Fri, 2014-10-10 at 12:13 +0200, Valentina Cantatore wrote:
> I'm trying to get used with gw calculations and I'm running test with
> a small, nonperiodic system
not small enough for my PC. Anyway, with (much) smaller cutoffs and
cell, I don't get any (obvious) problem.
P.
> . According to the manual I need to run first of all a scf calculation
> followed by a pw4gww run.
>
>
> The pw4gww run stops early giving error:
> "Error in routine davcio (99):
> error while reading from file "../.._whole50""
>
>
> Can you give me some hints about this problem? I attach my two inputs
> files.
>
>
> Thank you very much.
>
>
> Valentina Cantatore
> PostDoc at Università del Piemonte Orientale, Alessandria
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
--
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
-------------- next part --------------
Program PWSCF v.5.1 (svn rev. 11221:11225) starts on 13Oct2014 at 17:59:29
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
Reading input from scf.inp
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
file Pb.pbe-dn-kjpaw_psl.0.2.2.UPF: wavefunction(s) 6S renormalized
gamma-point specific algorithms are used
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 3397 2253 569 149781 81313 10131
Tot 1699 1127 285
Title:
PbI2
bravais-lattice index = 1
lattice parameter (alat) = 18.8973 a.u.
unit-cell volume = 6748.3346 (a.u.)^3
number of atoms/cell = 3
number of atomic types = 2
number of electrons = 28.00
number of Kohn-Sham states= 15
kinetic-energy cutoff = 20.0000 Ry
charge density cutoff = 120.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
celldm(1)= 18.897261 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for Pb read from file:
./Pb.pbe-dn-kjpaw_psl.0.2.2.UPF
MD5 check sum: 75b36dc90006a8006783eed5996a5153
Pseudo is Projector augmented-wave + core cor, Zval = 14.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605
Shape of augmentation charge: PSQ
Using radial grid of 1281 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for I read from file:
./I.pbe-n-kjpaw_psl.0.2.UPF
MD5 check sum: 25b0da4179b1776aafcbe0d3cb8d3005
Pseudo is Projector augmented-wave + core cor, Zval = 7.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605
Shape of augmentation charge: PSQ
Using radial grid of 1247 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Pb 14.00 207.20000 Pb( 1.00)
I 7.00 126.90000 I( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 Pb tau( 1) = ( -0.0095053 -0.0176564 -0.0026195 )
2 I tau( 2) = ( -0.2467461 -0.0915875 0.0008886 )
3 I tau( 3) = ( 0.1904680 -0.1648666 0.0004619 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 74891 G-vectors FFT dimensions: ( 72, 72, 72)
Smooth grid: 40657 G-vectors FFT dimensions: ( 54, 54, 54)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 1.16 Mb ( 5066, 15)
NL pseudopotentials 2.63 Mb ( 5066, 34)
Each V/rho on FFT grid 5.70 Mb ( 373248)
Each G-vector array 0.57 Mb ( 74891)
G-vector shells 0.01 Mb ( 907)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 2.32 Mb ( 5066, 60)
Each subspace H/S matrix 0.03 Mb ( 60, 60)
Each <psi_i|beta_j> matrix 0.00 Mb ( 34, 15)
Arrays for rho mixing 45.56 Mb ( 373248, 8)
Check: negative/imaginary core charge= -0.000004 0.000000
Initial potential from superposition of free atoms
Check: negative starting charge= -0.003945
starting charge 27.99750, renormalised to 28.00000
negative rho (up, down): 3.945E-03 0.000E+00
Starting wfc are 17 randomized atomic wfcs
Checking if some PAW data can be deallocated...
total cpu time spent up to now is 5.2 secs
per-process dynamical memory: 65.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.50E-04, avg # of iterations = 2.0
negative rho (up, down): 4.245E-03 0.000E+00
total cpu time spent up to now is 8.1 secs
total energy = -1628.17860054 Ry
Harris-Foulkes estimate = -1628.24282120 Ry
estimated scf accuracy < 0.10564977 Ry
iteration # 2 ecut= 20.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.77E-04, avg # of iterations = 3.0
negative rho (up, down): 3.995E-03 0.000E+00
total cpu time spent up to now is 10.6 secs
total energy = -1628.19068186 Ry
Harris-Foulkes estimate = -1628.22790175 Ry
estimated scf accuracy < 0.06668792 Ry
iteration # 3 ecut= 20.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.38E-04, avg # of iterations = 2.0
negative rho (up, down): 4.033E-03 0.000E+00
total cpu time spent up to now is 12.8 secs
total energy = -1628.20909617 Ry
Harris-Foulkes estimate = -1628.21227938 Ry
estimated scf accuracy < 0.00731400 Ry
iteration # 4 ecut= 20.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.61E-05, avg # of iterations = 2.0
negative rho (up, down): 4.082E-03 0.000E+00
total cpu time spent up to now is 15.0 secs
total energy = -1628.21051789 Ry
Harris-Foulkes estimate = -1628.21055394 Ry
estimated scf accuracy < 0.00016433 Ry
iteration # 5 ecut= 20.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.87E-07, avg # of iterations = 4.0
negative rho (up, down): 4.083E-03 0.000E+00
total cpu time spent up to now is 17.2 secs
total energy = -1628.21057391 Ry
Harris-Foulkes estimate = -1628.21058270 Ry
estimated scf accuracy < 0.00002284 Ry
iteration # 6 ecut= 20.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.16E-08, avg # of iterations = 3.0
negative rho (up, down): 4.083E-03 0.000E+00
total cpu time spent up to now is 19.5 secs
total energy = -1628.21057667 Ry
Harris-Foulkes estimate = -1628.21057742 Ry
estimated scf accuracy < 0.00000233 Ry
iteration # 7 ecut= 20.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.32E-09, avg # of iterations = 3.0
negative rho (up, down): 4.083E-03 0.000E+00
total cpu time spent up to now is 21.7 secs
total energy = -1628.21057700 Ry
Harris-Foulkes estimate = -1628.21057709 Ry
estimated scf accuracy < 0.00000024 Ry
iteration # 8 ecut= 20.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.46E-10, avg # of iterations = 3.0
negative rho (up, down): 4.083E-03 0.000E+00
total cpu time spent up to now is 24.0 secs
total energy = -1628.21057707 Ry
Harris-Foulkes estimate = -1628.21057709 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 9 ecut= 20.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.38E-10, avg # of iterations = 2.0
negative rho (up, down): 4.083E-03 0.000E+00
total cpu time spent up to now is 26.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 5066 PWs) bands (ev):
-21.5159 -21.3772 -21.1887 -21.0819 -21.0513 -16.7924 -16.0844 -11.6397
-7.2483 -6.3278 -6.2663 -5.6619 -5.4874 -4.2017 -2.1095
highest occupied, lowest unoccupied level (ev): -4.2017 -2.1095
! total energy = -1628.21057708 Ry
Harris-Foulkes estimate = -1628.21057708 Ry
estimated scf accuracy < 3.9E-09 Ry
total all-electron energy = -70229.733934 Ry
The total energy is the sum of the following terms:
one-electron contribution = -243.03122763 Ry
hartree contribution = 128.99654751 Ry
xc contribution = -127.75800927 Ry
ewald contribution = -17.07212664 Ry
one-center paw contrib. = -1369.34576105 Ry
charge density inside the Wigner-Seitz cell: 28.00000000
reference position (x0): -0.35568845 -1.37839910 -0.01836986 bohr
Dipole moments (with respect to x0):
Elect 0.0637 0.5484 -0.0163 au (Ha), 0.1620 1.3940 -0.0413 Debye
Ionic 0.0000 0.0000 0.0000 au (Ha), 0.0000 0.0000 0.0000 Debye
Total 0.0637 0.5484 -0.0163 au (Ha), 0.1620 1.3940 -0.0413 Debye
Electrons quadrupole moment -422.20916251 a.u. (Ha)
Ions quadrupole moment 277.08935227 a.u. (Ha)
Total quadrupole moment -145.11981025 a.u. (Ha)
********* MAKOV-PAYNE CORRECTION *********
Makov-Payne correction with Madelung constant = 2.8373
Makov-Payne correction 0.00000000 Ry = 0.000 eV (1st order, 1/a0)
0.00018938 Ry = 0.003 eV (2nd order, 1/a0^3)
0.00018938 Ry = 0.003 eV (total)
! Total+Makov-Payne energy = -1628.21038770 Ry
Corrected vacuum level = 1.27740157 eV
convergence has been achieved in 9 iterations
Forces acting on atoms (Ry/au):
negative rho (up, down): 4.083E-03 0.000E+00
atom 1 type 1 force = 0.03799252 0.24178688 -0.00718565
atom 2 type 2 force = -0.21158253 -0.08788584 0.00378647
atom 3 type 2 force = 0.17359001 -0.15390104 0.00339918
Total force = 0.407789 Total SCF correction = 0.000218
Writing output data file PbI2.save
init_run : 3.59s CPU 4.09s WALL ( 1 calls)
electrons : 20.25s CPU 21.18s WALL ( 1 calls)
forces : 1.52s CPU 1.56s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.11s CPU 0.25s WALL ( 1 calls)
potinit : 0.98s CPU 1.11s WALL ( 1 calls)
Called by electrons:
c_bands : 2.63s CPU 2.71s WALL ( 10 calls)
sum_band : 5.06s CPU 5.17s WALL ( 10 calls)
v_of_rho : 4.12s CPU 4.32s WALL ( 10 calls)
newd : 4.41s CPU 4.53s WALL ( 10 calls)
mix_rho : 0.56s CPU 0.75s WALL ( 10 calls)
Called by c_bands:
init_us_2 : 0.08s CPU 0.08s WALL ( 21 calls)
regterg : 2.49s CPU 2.55s WALL ( 10 calls)
Called by *egterg:
h_psi : 2.21s CPU 2.28s WALL ( 37 calls)
s_psi : 0.06s CPU 0.05s WALL ( 37 calls)
g_psi : 0.06s CPU 0.05s WALL ( 26 calls)
rdiaghg : 0.02s CPU 0.09s WALL ( 35 calls)
Called by h_psi:
add_vuspsi : 0.04s CPU 0.05s WALL ( 37 calls)
General routines
calbec : 0.09s CPU 0.12s WALL ( 51 calls)
fft : 3.35s CPU 3.46s WALL ( 171 calls)
ffts : 0.14s CPU 0.15s WALL ( 20 calls)
fftw : 1.94s CPU 2.00s WALL ( 520 calls)
interpolate : 0.64s CPU 0.66s WALL ( 20 calls)
davcio : 0.00s CPU 0.05s WALL ( 1 calls)
Parallel routines
fft_scatter : 0.80s CPU 0.85s WALL ( 711 calls)
PAW routines
PAW_pot : 4.27s CPU 4.34s WALL ( 10 calls)
PWSCF : 25.96s CPU 28.64s WALL
This run was terminated on: 17:59:58 13Oct2014
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
-------------- next part --------------
Program PW4GWW v.5.1 (svn rev. 11221:11225) starts on 13Oct2014 at 18: 4:35
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
Info: using nr1, nr2, nr3 values from input
Info: using nr1s, nr2s, nr3s values from input
IMPORTANT: XC functional enforced from input :
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
file Pb.pbe-dn-kjpaw_psl.0.2.2.UPF: wavefunction(s) 6S renormalized
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 3397 2253 569 149781 81313 10131
Tot 1699 1127 285
Check: negative/imaginary core charge= -0.000004 0.000000
negative rho (up, down): 4.083E-03 0.000E+00
nkstot= 1
after first init
after g stuff
after wfc waves
after davcio
bravais-lattice index = 1
lattice parameter (alat) = 18.8973 a.u.
unit-cell volume = 6748.3346 (a.u.)^3
number of atoms/cell = 3
number of atomic types = 2
number of electrons = 28.00
number of Kohn-Sham states= 15
kinetic-energy cutoff = 20.0000 Ry
charge density cutoff = 120.0000 Ry
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
celldm(1)= 18.897261 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for Pb read from file:
./Pb.pbe-dn-kjpaw_psl.0.2.2.UPF
MD5 check sum: 75b36dc90006a8006783eed5996a5153
Pseudo is Projector augmented-wave + core cor, Zval = 14.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605
Shape of augmentation charge: PSQ
Using radial grid of 1281 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for I read from file:
./I.pbe-n-kjpaw_psl.0.2.UPF
MD5 check sum: 25b0da4179b1776aafcbe0d3cb8d3005
Pseudo is Projector augmented-wave + core cor, Zval = 7.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605
Shape of augmentation charge: PSQ
Using radial grid of 1247 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Pb 14.00 207.20000 Pb( 1.00)
I 7.00 126.90000 I( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 Pb tau( 1) = ( -0.0095053 -0.0176564 -0.0026195 )
2 I tau( 2) = ( -0.2467461 -0.0915875 0.0008886 )
3 I tau( 3) = ( 0.1904680 -0.1648666 0.0004619 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 74891 G-vectors FFT dimensions: ( 72, 72, 72)
Smooth grid: 40657 G-vectors FFT dimensions: ( 54, 54, 54)
Check: negative/imaginary core charge= -0.000004 0.000000
k = 0.0000 0.0000 0.0000 band energies (ev):
-21.5159 -21.3772 -21.1887 -21.0819 -21.0513 -16.7924 -16.0844 -11.6397
-7.2483 -6.3278 -6.2663 -5.6619 -5.4874 -4.2017 -2.1095
highest occupied, lowest unoccupied level (ev): -4.2017 -2.1095
MAX_NGM: 5066 74891
KS energy: 1 -21.5160863817702
KS energy: 2 -21.3774482776746
KS energy: 3 -21.1889500309993
KS energy: 4 -21.0821397809189
KS energy: 5 -21.0516167213584
KS energy: 6 -16.7923545478725
KS energy: 7 -16.0842850093056
KS energy: 8 -11.6398033451871
KS energy: 9 -7.24826075718570
KS energy: 10 -6.32776616848754
KS energy: 11 -6.26628626652049
KS energy: 12 -5.66178038819907
KS energy: 13 -5.48728372326391
KS energy: 14 -4.20173579920190
KS energy: 15 -2.10959801484808
negative rho (up, down): 4.083E-03 0.000E+00
Routine energies_xc : 1 -12.4711558038561
Routine energies_xc : 2 -12.4103304349633
Routine energies_xc : 3 -12.0767500678013
Routine energies_xc : 4 -12.0711535997977
Routine energies_xc : 5 -12.1105740479000
Routine energies_xc : 6 -20.7271718114332
Routine energies_xc : 7 -21.1847296575633
Routine energies_xc : 8 -20.8183477391218
Routine energies_xc : 9 -13.5809056388963
Routine energies_xc : 10 -11.6193104720772
Routine energies_xc : 11 -11.9382740074429
Routine energies_xc : 12 -12.1224046658681
Routine energies_xc : 13 -12.3489130975249
Routine energies_xc : 14 -13.7351112565063
Routine energies_xc : 15 -10.6394830393035
Routine energies_h : 1 104.867081308211
Routine energies_h : 2 104.668239100773
Routine energies_h : 3 103.032957589928
Routine energies_h : 4 101.985625650920
Routine energies_h : 5 102.596833860721
Routine energies_h : 6 119.026015276423
Routine energies_h : 7 101.370569281138
Routine energies_h : 8 149.882161764968
Routine energies_h : 9 91.8092977571465
Routine energies_h : 10 76.7679853131229
Routine energies_h : 11 80.5251400946281
Routine energies_h : 12 68.0807073632786
Routine energies_h : 13 69.7316335984575
Routine energies_h : 14 91.2031356698629
Routine energies_h : 15 94.2729500866086
stop_clock: clock # 18 for h_psi not running
Transform to real wfcs
MATRIX BIG1
NRS 54 54 54
NRXS 54 54 54
Calculate grid
MATRIX BIG2
MATRIX IIW 1
MATRIX JJW 1
Calculate US
Out of matrix_wannier_gamma_big
LOCALIZING WANNIER FUNCTIONS:
Spread 1033.08959259899 780.980123783937
Spread 1074.02954403765 1033.08959259899
Spread 1080.79155328000 1074.02954403765
Spread 1081.22856679361 1080.79155328000
Spread 1081.30878077343 1081.22856679361
Spread 1081.33587001731 1081.30878077343
Spread 1081.34511078018 1081.33587001731
Spread 1081.34785299689 1081.34511078018
Spread 1081.34857189660 1081.34785299689
Spread 1081.34874414927 1081.34857189660
Spread 1081.34878285444 1081.34874414927
Spread 1081.34879115555 1081.34878285444
Spread 1081.34879287615 1081.34879115555
Spread 1081.34879322403 1081.34879287615
Spread 1081.34879329313 1081.34879322403
Spread 1081.34879330669 1081.34879329313
Spread 1081.34879330933 1081.34879330669
Spread 1081.34879330984 1081.34879330933
Center Wannier: 18.5897366324830 18.8489853201634
18.8489853201634
Center Wannier: 18.7190793658183 18.8274496049949
18.8274496049949
Center Wannier: 18.7138143669904 18.8518112965105
18.8518112965105
Center Wannier: 18.7196965982001 18.8654555775047
18.8654555775047
Center Wannier: 18.8556547852544 18.8492214365586
18.8492214365586
Center Wannier: 13.9862016707898 18.7594506692445
18.7594506692445
Center Wannier: 3.30403633772704 0.862948739040289
0.862948739040289
Center Wannier: 2.08009236607380 18.6969226000562
18.6969226000562
Center Wannier: 18.8382131511177 18.8226736042064
18.8226736042064
Center Wannier: 3.51222172859409 18.7782883882863
18.7782883882863
Center Wannier: 4.23287384903607 18.4941678446783
18.4941678446783
Center Wannier: 14.5925780788841 0.890537627096321
0.890537627096321
Center Wannier: 13.9047323866425 18.4810486546348
18.4810486546348
Center Wannier: 15.8980377073049 18.7294612563849
18.7294612563849
USE RESTART: 1
Call initialize_fft_custom
ATT1
ATT2
ATT1.0
ATT1.1
ATT1.2
ATT1.3
ATT1.3.1
ATT1.5
ATT1.6
Planes per process (custom) : nr3t = 27 npp = 27 ncplane = 729
Proc/ planes cols G
1 27 569 10131
ATT3
ATT4
Number of projected orthonormalized plane waves: 619
FK state: 1 19683 5066 619
FK GS 125
FK state: 2 19683 5066 619
FK GS 62
FK state: 3 19683 5066 619
FK GS 50
FK state: 4 19683 5066 619
FK GS 15
FK state: 5 19683 5066 619
FK GS 26
FK state: 6 19683 5066 619
FK GS 271
FK state: 7 19683 5066 619
FK GS 218
FK state: 8 19683 5066 619
FK GS 35
FK state: 9 19683 5066 619
FK GS 19
FK state: 10 19683 5066 619
FK GS 23
FK state: 11 19683 5066 619
FK GS 13
FK state: 12 19683 5066 619
FK GS 38
FK state: 13 19683 5066 619
FK GS 15
FK state: 14 19683 5066 619
FK GS 4
Calculate FK matrix
f_conduction : 67.68s CPU 69.70s WALL ( 1 calls)
NUMW_PROD_ALL 50
ATT1 914
ATT2 914
ATT3 914
ATT4 914
ATT5 914
POLARIZABILITY eigen: 1 51.9155979347073
POLARIZABILITY eigen: 2 52.0368688915040
POLARIZABILITY eigen: 3 52.2716081896398
POLARIZABILITY eigen: 4 52.4130323586946
POLARIZABILITY eigen: 5 52.4822983101127
POLARIZABILITY eigen: 6 53.0289033478007
POLARIZABILITY eigen: 7 53.3548615877538
POLARIZABILITY eigen: 8 53.5118120804110
POLARIZABILITY eigen: 9 54.2677982429614
POLARIZABILITY eigen: 10 54.9073527760184
POLARIZABILITY eigen: 11 54.9450058972012
POLARIZABILITY eigen: 12 58.6304058407494
POLARIZABILITY eigen: 13 60.9061229738919
POLARIZABILITY eigen: 14 62.3363053795450
POLARIZABILITY eigen: 15 63.6412621930346
POLARIZABILITY eigen: 16 67.7566370183528
POLARIZABILITY eigen: 17 68.5674736144291
POLARIZABILITY eigen: 18 68.8399811021323
POLARIZABILITY eigen: 19 69.3707406687567
POLARIZABILITY eigen: 20 69.4432752965332
POLARIZABILITY eigen: 21 69.4929326238791
POLARIZABILITY eigen: 22 70.6252425998270
POLARIZABILITY eigen: 23 71.5127638879173
POLARIZABILITY eigen: 24 72.0414115271165
POLARIZABILITY eigen: 25 72.1488153783475
POLARIZABILITY eigen: 26 74.0716186553908
POLARIZABILITY eigen: 27 74.5807111090557
POLARIZABILITY eigen: 28 77.6450753936260
POLARIZABILITY eigen: 29 77.9295362876112
POLARIZABILITY eigen: 30 78.0683614408297
POLARIZABILITY eigen: 31 79.7164529421055
POLARIZABILITY eigen: 32 83.4547142460887
POLARIZABILITY eigen: 33 83.9605866588128
POLARIZABILITY eigen: 34 106.645148042192
POLARIZABILITY eigen: 35 110.881098626175
POLARIZABILITY eigen: 36 111.155742079850
POLARIZABILITY eigen: 37 116.293648468146
POLARIZABILITY eigen: 38 118.516769146707
POLARIZABILITY eigen: 39 155.042999129916
POLARIZABILITY eigen: 40 155.147938498569
POLARIZABILITY eigen: 41 157.823610827785
POLARIZABILITY eigen: 42 158.191617831807
POLARIZABILITY eigen: 43 158.404121696182
POLARIZABILITY eigen: 44 170.692366086324
POLARIZABILITY eigen: 45 171.271026912078
POLARIZABILITY eigen: 46 173.610884394185
POLARIZABILITY eigen: 47 183.756258288619
POLARIZABILITY eigen: 48 199.892158933860
POLARIZABILITY eigen: 49 246.778518987497
POLARIZABILITY eigen: 50 250.815940362796
NGM MAX: 5066 74891
Routine wannier_uterms : start
NGM MAX: 5066 74891
uterms iiw 1
uterms jjw 1
USE RESTART: 2 LANCZOS RESTART:0
Routine pola_basis_lanczos
ATT1
ATT2
ATT1.0
ATT1.1
ATT1.2
ATT1.3
ATT1.3.1
ATT1.5
ATT1.6
Planes per process (custom) : nr3t = 27 npp = 27 ncplane = 729
Proc/ planes cols G
1 27 569 10131
ATT3
ATT4
EIGEN T LOCAL: 1 1 3.899772432987655E-003
EIGEN T LOCAL: 1 50 5.70822302311451
pola_basis update merge-split 1 1
EIGEN T LOCAL: 2 1 3.257385709624812E-003
EIGEN T LOCAL: 2 50 6.88987269374199
pola_basis update merge-split 2 2
EIGEN T LOCAL: 3 1 2.760319910017325E-003
EIGEN T LOCAL: 3 50 3.92186422196224
pola_basis update merge-split 3 3
EIGEN T LOCAL: 4 1 2.895280139081788E-003
EIGEN T LOCAL: 4 50 5.84316178830622
pola_basis update merge-split 4 4
EIGEN T LOCAL: 5 1 3.960411244969000E-003
EIGEN T LOCAL: 5 50 3.64394957806929
pola_basis update merge-split 5 5
EIGEN T LOCAL: 6 1 2.725110282008376E-002
EIGEN T LOCAL: 6 50 3.40824455097525
pola_basis update merge-split 6 6
EIGEN T LOCAL: 7 1 1.863328229680683E-002
EIGEN T LOCAL: 7 50 2.36284189459426
pola_basis update merge-split 7 7
EIGEN T LOCAL: 8 1 2.591608284252757E-002
EIGEN T LOCAL: 8 50 3.70069494550398
pola_basis update merge-split 8 8
EIGEN T LOCAL: 9 1 3.248945168128177E-002
EIGEN T LOCAL: 9 50 6.22961061393231
pola_basis update merge-split 9 9
EIGEN T LOCAL: 10 1 2.588683140119516E-002
EIGEN T LOCAL: 10 50 3.43346905396962
pola_basis update merge-split 10 10
EIGEN T LOCAL: 11 1 2.125657510447606E-002
EIGEN T LOCAL: 11 50 3.38140168352824
pola_basis update merge-split 11 11
EIGEN T LOCAL: 12 1 2.044466657384365E-002
EIGEN T LOCAL: 12 50 2.70464517967031
pola_basis update merge-split 12 12
EIGEN T LOCAL: 13 1 2.401213035917097E-002
EIGEN T LOCAL: 13 50 4.88943523830677
pola_basis update merge-split 13 13
EIGEN T LOCAL: 14 1 2.484171773370928E-002
EIGEN T LOCAL: 14 50 4.18716298741637
pola_basis update merge-split 14 14
USE RESTART: 2 LANCZOS_RESTART:1
EIGEN GLOBAL: 1 9.789701938365015E-006
EIGEN GLOBAL: 50 32.0165630947209
orthonormalize_two_manifolds: basis dimension: 20
EIGEN GLOBAL: 1 6.680906832825713E-006
EIGEN GLOBAL: 50 13.1522180985590
orthonormalize_two_manifolds: basis dimension: 27
EIGEN GLOBAL: 1 6.797634111749116E-006
EIGEN GLOBAL: 50 13.0733533639833
orthonormalize_two_manifolds: basis dimension: 33
EIGEN GLOBAL: 1 1.148696694205027E-005
EIGEN GLOBAL: 50 6.78612747142953
orthonormalize_two_manifolds: basis dimension: 39
EIGEN GLOBAL: 1 7.193049600044736E-004
EIGEN GLOBAL: 50 11.3823583189087
orthonormalize_two_manifolds: basis dimension: 52
EIGEN GLOBAL: 1 3.188605017216502E-004
EIGEN GLOBAL: 50 5.50148476024820
orthonormalize_two_manifolds: basis dimension: 58
EIGEN GLOBAL: 1 5.442264655137681E-004
EIGEN GLOBAL: 50 10.8819075295979
orthonormalize_two_manifolds: basis dimension: 71
EIGEN GLOBAL: 1 7.985270170360499E-004
EIGEN GLOBAL: 50 7.44923625719551
orthonormalize_two_manifolds: basis dimension: 83
EIGEN GLOBAL: 1 5.386255687776363E-004
EIGEN GLOBAL: 50 9.01656097236668
orthonormalize_two_manifolds: basis dimension: 96
EIGEN GLOBAL: 1 3.148563329673233E-004
EIGEN GLOBAL: 50 6.10916596236553
orthonormalize_two_manifolds: basis dimension: 107
EIGEN GLOBAL: 1 3.555560362716045E-004
EIGEN GLOBAL: 50 4.71391475137451
orthonormalize_two_manifolds: basis dimension: 113
EIGEN GLOBAL: 1 4.661084369741747E-004
EIGEN GLOBAL: 50 15.6837432417026
orthonormalize_two_manifolds: basis dimension: 124
EIGEN GLOBAL: 1 3.784101409837697E-004
EIGEN GLOBAL: 50 11.4512033891525
orthonormalize_two_manifolds: basis dimension: 132
TOTAL NUMBER OF GLOBAL T VECTORS: 132
lanczos_state: 1 1
USE RESTART: 2 LANCZOS_RESTART:2
Routine self_basis_lanczos
ATT1
ATT2
ATT1.0
ATT1.1
ATT1.2
ATT1.3
ATT1.3.1
ATT1.5
ATT1.6
Planes per process (custom) : nr3t = 27 npp = 27 ncplane = 729
Proc/ planes cols G
1 27 569 10131
ATT3
ATT4
EIGEN S LOCAL: 1 1 1.391828882661934E-009
EIGEN S LOCAL: 1 50 1.787014591432487E-004
EIGEN S LOCAL: 2 1 1.646226438509314E-009
EIGEN S LOCAL: 2 50 1.866593338581294E-004
EIGEN S LOCAL: 3 1 6.974033582633165E-010
EIGEN S LOCAL: 3 50 1.634111776505418E-004
EIGEN S LOCAL: 4 1 6.210757818903374E-010
EIGEN S LOCAL: 4 50 1.718339603088690E-004
EIGEN S LOCAL: 5 1 7.987337574775077E-010
EIGEN S LOCAL: 5 50 1.794167366409428E-004
EIGEN S LOCAL: 6 1 1.030406170217089E-008
EIGEN S LOCAL: 6 50 3.019480172743922E-004
EIGEN S LOCAL: 7 1 9.733339393547888E-009
EIGEN S LOCAL: 7 50 3.066240455527531E-004
EIGEN S LOCAL: 8 1 1.099779394441062E-008
EIGEN S LOCAL: 8 50 3.203524553349641E-004
EIGEN S LOCAL: 9 1 1.168068905878475E-008
EIGEN S LOCAL: 9 50 2.717283257381277E-004
EIGEN S LOCAL: 10 1 1.019778063721249E-008
EIGEN S LOCAL: 10 50 1.705167890287537E-004
EIGEN S LOCAL: 11 1 1.302931978543364E-008
EIGEN S LOCAL: 11 50 2.571673112954487E-004
EIGEN S LOCAL: 12 1 8.259133929361685E-009
EIGEN S LOCAL: 12 50 1.734776470319375E-004
EIGEN S LOCAL: 13 1 1.047452113861343E-008
EIGEN S LOCAL: 13 50 2.570318329915380E-004
EIGEN S LOCAL: 14 1 1.289365277028256E-008
EIGEN S LOCAL: 14 50 2.646298419697943E-004
EIGEN S LOCAL: 15 1 1.134038843249309E-008
EIGEN S LOCAL: 15 50 1.614490194650052E-004
self_basis : 0.71s CPU 0.86s WALL ( 1 calls)
sl_loop : 0.65s CPU 0.80s WALL ( 15 calls)
USE RESTART: 2 LANCZOS_RESTART:3
EIGEN GLOBAL: 1 1.965982867355068E-018
EIGEN GLOBAL: 50 1.779499237351140E-008
orthonormalize_two_manifolds: basis dimension: 58
EIGEN GLOBAL: 1 3.762155752872609E-019
EIGEN GLOBAL: 50 1.422458245734631E-008
orthonormalize_two_manifolds: basis dimension: 63
EIGEN GLOBAL: 1 2.551917829539470E-019
EIGEN GLOBAL: 50 7.519805634779244E-009
orthonormalize_two_manifolds: basis dimension: 68
EIGEN GLOBAL: 1 4.018958618121898E-019
EIGEN GLOBAL: 50 6.980049653308279E-009
orthonormalize_two_manifolds: basis dimension: 73
EIGEN GLOBAL: 1 5.878327460597133E-017
EIGEN GLOBAL: 50 1.129500178565855E-008
orthonormalize_two_manifolds: basis dimension: 85
EIGEN GLOBAL: 1 6.310171015497507E-017
EIGEN GLOBAL: 50 1.189738860339933E-008
orthonormalize_two_manifolds: basis dimension: 98
EIGEN GLOBAL: 1 7.045521810315215E-017
EIGEN GLOBAL: 50 7.216055137721050E-009
orthonormalize_two_manifolds: basis dimension: 109
EIGEN GLOBAL: 1 8.242448011570976E-017
EIGEN GLOBAL: 50 4.603611431860591E-009
orthonormalize_two_manifolds: basis dimension: 121
EIGEN GLOBAL: 1 6.527158040030219E-017
EIGEN GLOBAL: 50 6.103874167127579E-010
orthonormalize_two_manifolds: basis dimension: 131
EIGEN GLOBAL: 1 1.090182588355630E-016
EIGEN GLOBAL: 50 3.715513547221049E-009
orthonormalize_two_manifolds: basis dimension: 143
EIGEN GLOBAL: 1 4.698175795094427E-017
EIGEN GLOBAL: 50 4.010613828203794E-010
orthonormalize_two_manifolds: basis dimension: 152
EIGEN GLOBAL: 1 7.614755494729632E-017
EIGEN GLOBAL: 50 2.412334797234020E-009
orthonormalize_two_manifolds: basis dimension: 163
EIGEN GLOBAL: 1 9.502886936680654E-017
EIGEN GLOBAL: 50 1.590898894915239E-009
orthonormalize_two_manifolds: basis dimension: 175
EIGEN GLOBAL: 1 7.363294962651872E-017
EIGEN GLOBAL: 50 6.787804195753832E-010
orthonormalize_two_manifolds: basis dimension: 185
TOTAL NUMBER OF GLOBAL S VECTORS: 185
lanczos_state: 1 1
USE RESTART: 3 LANCZOS_RESTART /=2,3
Exchange energy 1 1 -0.669129114940938
Exchange energy 2 1 -0.665112748845314
Exchange energy 3 1 -0.579201266727711
Exchange energy 4 1 -0.571127229721216
Exchange energy 5 1 -0.578426745797109
Exchange energy 6 1 -1.89038574475370
Exchange energy 7 1 -1.90336603872286
Exchange energy 8 1 -1.83424340889498
Exchange energy 9 1 -1.18469413033409
Exchange energy 10 1 -1.04580004890119
Exchange energy 11 1 -1.08185042110893
Exchange energy 12 1 -1.02194801296525
Exchange energy 13 1 -1.06062248324401
Exchange energy 14 1 -1.08837833277343
Exchange energy 15 1 -0.510035973192149
USE RESTART: 4 LANCZOS_RESTART /=2,3
USE RESTART: 5 LANCZOS_RESTART /=2,3
PW4GWW COMPLETED
produce_wann : 139.55s CPU 143.90s WALL ( 1 calls)
f_conduction : 67.68s CPU 69.70s WALL ( 1 calls)
o_bands : 0.32s CPU 0.39s WALL ( 1 calls)
pola_basis : 0.71s CPU 0.86s WALL ( 1 calls)
global_pola : 16.08s CPU 16.28s WALL ( 1 calls)
self_basis : 0.71s CPU 0.86s WALL ( 1 calls)
cft3t : 7.05s CPU 7.22s WALL ( 9815 calls)
h_psi : 50.72s CPU 50.89s WALL ( 61 calls)
fft : 5.90s CPU 5.95s WALL ( 292 calls)
ffts : 0.40s CPU 0.44s WALL ( 60 calls)
fftw : 38.16s CPU 38.23s WALL ( 10127 calls)
davcio : 0.22s CPU 2.21s WALL ( 10033 calls)
global_self : 45.02s CPU 46.08s WALL ( 1 calls)
lanczos_stat : 59.13s CPU 60.18s WALL ( 2 calls)
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