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|
Program PWSCF v.6.1 (svn rev. 13719M) starts on 16Aug2017 at 19: 3:40
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 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
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
Presently symmetry can be used with gate field
setting verbosity to high
CAREFULLY CHECK ALL SYMMETRIES
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 253 124 37 77613 26474 4339
Max 255 125 38 77637 26515 4364
Sum 1015 499 151 310487 105989 17427
bravais-lattice index = 4
lattice parameter (alat) = 5.9716 a.u.
unit-cell volume = 2213.0132 (a.u.)^3
number of atoms/cell = 3
number of atomic types = 2
number of electrons = 25.90
number of Kohn-Sham states= 17
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 410.0000 Ry
convergence threshold = 1.0E-09
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = LDA ( 1 1 0 0 0 0)
nstep = 300
celldm(1)= 5.971600 celldm(2)= 0.000000 celldm(3)= 12.000000
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) = ( -0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 12.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 0.000000 )
b(2) = ( 0.000000 1.154701 0.000000 )
b(3) = ( 0.000000 0.000000 0.083333 )
PseudoPot. # 1 for Mo read from file:
/home/paulatto/ESPRESSO/espresso/pseudo/Mo.pz-spn-rrkjus_psl.0.2.UPF
MD5 check sum: eb5f43d7a06f715026d610376b4afbda
Pseudo is Ultrasoft + core correction, Zval = 14.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
Using radial grid of 1229 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 S read from file:
/home/paulatto/ESPRESSO/espresso/pseudo/S.pz-n-rrkjus_psl.0.1.UPF
MD5 check sum: 1eb24ea67d91081aec053955589b9402
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
Using radial grid of 1151 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
Mo 14.00 95.94000 Mo( 1.00)
S 6.00 32.06600 S( 1.00)
6 Sym. Ops. (no inversion) found
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 2) = ( 0 1 0 )
( -1 -1 0 )
( 0 0 1 )
cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 3 120 deg rotation - cryst. axis [0,0,-1]
cryst. s( 3) = ( -1 -1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 4 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( -1 0 0 )
( 1 1 0 )
( 0 0 1 )
cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0]
cryst. s( 5) = ( 1 1 0 )
( 0 -1 0 )
( 0 0 1 )
cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0]
cryst. s( 6) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 1 )
cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
point group C_3v (3m)
there are 3 classes
the character table:
E 2C3 3s_v
A_1 1.00 1.00 1.00
A_2 1.00 1.00 -1.00
E 2.00 -1.00 0.00
the symmetry operations in each class and the name of the first element:
E 1
identity
2C3 2 3
120 deg rotation - cryst. axis [0,0,1]
3s_v 4 5 6
inv. 180 deg rotation - cart. axis [1,0,0]
Cartesian axes
site n. atom positions (alat units)
1 S tau( 1) = ( 0.5000000 0.2886751 2.5000000 )
2 Mo tau( 2) = ( 0.0000000 0.5773503 2.9870834 )
3 S tau( 3) = ( 0.0000000 -0.5773503 3.4748355 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 S tau( 1) = ( 0.6666667 0.3333333 0.2083333 )
2 Mo tau( 2) = ( 0.3333333 0.6666667 0.2489236 )
3 S tau( 3) = ( -0.3333333 -0.6666667 0.2895696 )
number of k points= 30 gaussian smearing, width (Ry)= 0.0020
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125
k( 2) = ( 0.0000000 0.0721688 0.0000000), wk = 0.0468750
k( 3) = ( 0.0000000 0.1443376 0.0000000), wk = 0.0468750
k( 4) = ( 0.0000000 0.2165064 0.0000000), wk = 0.0468750
k( 5) = ( 0.0000000 0.2886751 0.0000000), wk = 0.0468750
k( 6) = ( 0.0000000 0.3608439 0.0000000), wk = 0.0468750
k( 7) = ( 0.0000000 0.4330127 0.0000000), wk = 0.0468750
k( 8) = ( 0.0000000 0.5051815 0.0000000), wk = 0.0468750
k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0234375
k( 10) = ( 0.0625000 0.1082532 0.0000000), wk = 0.0468750
k( 11) = ( 0.0625000 0.1804220 0.0000000), wk = 0.0937500
k( 12) = ( 0.0625000 0.2525907 0.0000000), wk = 0.0937500
k( 13) = ( 0.0625000 0.3247595 0.0000000), wk = 0.0937500
k( 14) = ( 0.0625000 0.3969283 0.0000000), wk = 0.0937500
k( 15) = ( 0.0625000 0.4690971 0.0000000), wk = 0.0937500
k( 16) = ( 0.0625000 0.5412659 0.0000000), wk = 0.0937500
k( 17) = ( 0.1250000 0.2165064 0.0000000), wk = 0.0468750
k( 18) = ( 0.1250000 0.2886751 0.0000000), wk = 0.0937500
k( 19) = ( 0.1250000 0.3608439 0.0000000), wk = 0.0937500
k( 20) = ( 0.1250000 0.4330127 0.0000000), wk = 0.0937500
k( 21) = ( 0.1250000 0.5051815 0.0000000), wk = 0.0937500
k( 22) = ( 0.1250000 0.5773503 0.0000000), wk = 0.0468750
k( 23) = ( 0.1875000 0.3247595 0.0000000), wk = 0.0468750
k( 24) = ( 0.1875000 0.3969283 0.0000000), wk = 0.0937500
k( 25) = ( 0.1875000 0.4690971 0.0000000), wk = 0.0937500
k( 26) = ( 0.1875000 0.5412659 0.0000000), wk = 0.0937500
k( 27) = ( 0.2500000 0.4330127 0.0000000), wk = 0.0468750
k( 28) = ( 0.2500000 0.5051815 0.0000000), wk = 0.0937500
k( 29) = ( 0.2500000 0.5773503 0.0000000), wk = 0.0468750
k( 30) = ( 0.3125000 0.5412659 0.0000000), wk = 0.0468750
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125
k( 2) = ( 0.0000000 0.0625000 0.0000000), wk = 0.0468750
k( 3) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0468750
k( 4) = ( 0.0000000 0.1875000 0.0000000), wk = 0.0468750
k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0468750
k( 6) = ( 0.0000000 0.3125000 0.0000000), wk = 0.0468750
k( 7) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0468750
k( 8) = ( 0.0000000 0.4375000 0.0000000), wk = 0.0468750
k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0234375
k( 10) = ( 0.0625000 0.0625000 0.0000000), wk = 0.0468750
k( 11) = ( 0.0625000 0.1250000 0.0000000), wk = 0.0937500
k( 12) = ( 0.0625000 0.1875000 0.0000000), wk = 0.0937500
k( 13) = ( 0.0625000 0.2500000 0.0000000), wk = 0.0937500
k( 14) = ( 0.0625000 0.3125000 0.0000000), wk = 0.0937500
k( 15) = ( 0.0625000 0.3750000 0.0000000), wk = 0.0937500
k( 16) = ( 0.0625000 0.4375000 0.0000000), wk = 0.0937500
k( 17) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0468750
k( 18) = ( 0.1250000 0.1875000 0.0000000), wk = 0.0937500
k( 19) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0937500
k( 20) = ( 0.1250000 0.3125000 0.0000000), wk = 0.0937500
k( 21) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0937500
k( 22) = ( 0.1250000 0.4375000 0.0000000), wk = 0.0468750
k( 23) = ( 0.1875000 0.1875000 0.0000000), wk = 0.0468750
k( 24) = ( 0.1875000 0.2500000 0.0000000), wk = 0.0937500
k( 25) = ( 0.1875000 0.3125000 0.0000000), wk = 0.0937500
k( 26) = ( 0.1875000 0.3750000 0.0000000), wk = 0.0937500
k( 27) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0468750
k( 28) = ( 0.2500000 0.3125000 0.0000000), wk = 0.0937500
k( 29) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0468750
k( 30) = ( 0.3125000 0.3125000 0.0000000), wk = 0.0468750
Dense grid: 310487 G-vectors FFT dimensions: ( 40, 40, 480)
Smooth grid: 105989 G-vectors FFT dimensions: ( 27, 27, 324)
Dynamical RAM for wfc: 0.86 MB
Dynamical RAM for wfc (w. buffer): 26.56 MB
Dynamical RAM for str. fact: 2.37 MB
Dynamical RAM for local pot: 0.00 MB
Dynamical RAM for nlocal pot: 1.71 MB
Dynamical RAM for qrad: 3.09 MB
Dynamical RAM for rho,v,vnew: 7.95 MB
Dynamical RAM for rhoin: 2.65 MB
Dynamical RAM for rho*nmix: 18.95 MB
Dynamical RAM for G-vectors: 4.64 MB
Dynamical RAM for h,s,v(r/c): 0.21 MB
Dynamical RAM for <psi|beta>: 0.01 MB
Dynamical RAM for psi: 3.43 MB
Dynamical RAM for hpsi: 3.43 MB
Dynamical RAM for spsi: 3.43 MB
Dynamical RAM for wfcinit/wfcrot: 2.13 MB
Dynamical RAM for addusdens: 222.64 MB
Dynamical RAM for addusforce: 229.17 MB
Estimated static dynamical RAM per process > 78.80 MB
Estimated max dynamical RAM per process > 307.97 MB
Estimated total dynamical RAM > 1.20 GB
Adding charged plate to compensate the charge of the system - add_gatefield
see PRB 89, 245406 (2014), works only for 2D systems perpendicular to z
i.e. 3rd lattice vector is (0,0,c)
prefactor of the potential in [Ha a.u.]: 0.020345
position of the gate within cell: 0.01100
ion-gate + gate-gate contribution to the total energy: 13.737470
gate-gate contribution: 0.024299
Allow relaxation in z-direction (i.e. disabled control for total force = 0)
Initial potential from superposition of free atoms
Check: negative starting charge= -0.001661
starting charge 25.99896, renormalised to 25.90000
negative rho (up, down): 1.654E-03 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Elec. dipole -2.6987 Ry au, -6.8593 Debye
Ion. dipole -2.6890 Ry au, -6.8347 Debye
Dipole 1.7050 Ry au, 4.3338 Debye
Dipole field 0.0097 Ry au,
Potential amp. -1.3737 Ry
Total length 70.9426 bohr
Starting wfc are 21 randomized atomic wfcs
total cpu time spent up to now is 3.3 secs
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.0
negative rho (up, down): 1.457E-03 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Elec. dipole -2.6832 Ry au, -6.8201 Debye
Ion. dipole -2.6890 Ry au, -6.8347 Debye
Dipole -1.0130 Ry au, -2.5749 Debye
Dipole field -0.0058 Ry au,
Potential amp. 0.8162 Ry
Total length 70.9426 bohr
total cpu time spent up to now is 10.2 secs
total energy = -180.33235911 Ry
Harris-Foulkes estimate = -181.16291747 Ry
estimated scf accuracy < 0.96386536 Ry
iteration # 2 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.72E-03, avg # of iterations = 5.0
negative rho (up, down): 1.564E-03 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Elec. dipole -2.6984 Ry au, -6.8587 Debye
Ion. dipole -2.6890 Ry au, -6.8347 Debye
Dipole 1.6669 Ry au, 4.2367 Debye
Dipole field 0.0095 Ry au,
Potential amp. -1.3430 Ry
Total length 70.9426 bohr
total cpu time spent up to now is 19.7 secs
total energy = -176.57760349 Ry
Harris-Foulkes estimate = -184.93547482 Ry
estimated scf accuracy < 60.37291509 Ry
iteration # 3 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.72E-03, avg # of iterations = 4.6
negative rho (up, down): 1.504E-03 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Elec. dipole -2.6977 Ry au, -6.8569 Debye
Ion. dipole -2.6890 Ry au, -6.8347 Debye
Dipole 1.5367 Ry au, 3.9059 Debye
Dipole field 0.0087 Ry au,
Potential amp. -1.2381 Ry
Total length 70.9426 bohr
total cpu time spent up to now is 28.8 secs
total energy = -180.91109243 Ry
Harris-Foulkes estimate = -181.10519907 Ry
estimated scf accuracy < 0.90761171 Ry
iteration # 4 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.50E-03, avg # of iterations = 1.6
negative rho (up, down): 1.520E-03 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Elec. dipole -2.6970 Ry au, -6.8551 Debye
Ion. dipole -2.6890 Ry au, -6.8347 Debye
Dipole 1.4160 Ry au, 3.5990 Debye
Dipole field 0.0080 Ry au,
Potential amp. -1.1408 Ry
Total length 70.9426 bohr
total cpu time spent up to now is 34.3 secs
total energy = -180.99705974 Ry
Harris-Foulkes estimate = -181.04009761 Ry
estimated scf accuracy < 0.20088247 Ry
iteration # 5 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.76E-04, avg # of iterations = 1.1
negative rho (up, down): 1.570E-03 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Elec. dipole -2.6966 Ry au, -6.8541 Debye
Ion. dipole -2.6890 Ry au, -6.8347 Debye
Dipole 1.3475 Ry au, 3.4249 Debye
Dipole field 0.0077 Ry au,
Potential amp. -1.0856 Ry
Total length 70.9426 bohr
total cpu time spent up to now is 39.8 secs
total energy = -181.01198334 Ry
Harris-Foulkes estimate = -181.01674333 Ry
estimated scf accuracy < 0.03381405 Ry
iteration # 6 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.31E-04, avg # of iterations = 2.0
negative rho (up, down): 1.691E-03 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Elec. dipole -2.6963 Ry au, -6.8532 Debye
Ion. dipole -2.6890 Ry au, -6.8347 Debye
Dipole 1.2844 Ry au, 3.2646 Debye
Dipole field 0.0073 Ry au,
Potential amp. -1.0348 Ry
Total length 70.9426 bohr
total cpu time spent up to now is 45.5 secs
total energy = -181.01104388 Ry
Harris-Foulkes estimate = -181.01455576 Ry
estimated scf accuracy < 0.01382420 Ry
iteration # 7 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.34E-05, avg # of iterations = 2.3
negative rho (up, down): 1.775E-03 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Elec. dipole -2.6961 Ry au, -6.8527 Debye
Ion. dipole -2.6890 Ry au, -6.8347 Debye
Dipole 1.2488 Ry au, 3.1740 Debye
Dipole field 0.0071 Ry au,
Potential amp. -1.0061 Ry
Total length 70.9426 bohr
total cpu time spent up to now is 51.3 secs
total energy = -181.01192965 Ry
Harris-Foulkes estimate = -181.01267713 Ry
estimated scf accuracy < 0.00165728 Ry
iteration # 8 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.40E-06, avg # of iterations = 3.2
negative rho (up, down): 1.838E-03 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Elec. dipole -2.6960 Ry au, -6.8525 Debye
Ion. dipole -2.6890 Ry au, -6.8347 Debye
Dipole 1.2366 Ry au, 3.1431 Debye
Dipole field 0.0070 Ry au,
Potential amp. -0.9963 Ry
Total length 70.9426 bohr
total cpu time spent up to now is 57.9 secs
total energy = -181.01213660 Ry
Harris-Foulkes estimate = -181.01232661 Ry
estimated scf accuracy < 0.00007311 Ry
iteration # 9 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.82E-07, avg # of iterations = 3.0
negative rho (up, down): 1.846E-03 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Elec. dipole -2.6960 Ry au, -6.8525 Debye
Ion. dipole -2.6890 Ry au, -6.8347 Debye
Dipole 1.2356 Ry au, 3.1405 Debye
Dipole field 0.0070 Ry au,
Potential amp. -0.9955 Ry
Total length 70.9426 bohr
total cpu time spent up to now is 65.0 secs
total energy = -181.01215651 Ry
Harris-Foulkes estimate = -181.01217574 Ry
estimated scf accuracy < 0.00001064 Ry
iteration # 10 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.11E-08, avg # of iterations = 2.2
negative rho (up, down): 1.828E-03 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Elec. dipole -2.6960 Ry au, -6.8525 Debye
Ion. dipole -2.6890 Ry au, -6.8347 Debye
Dipole 1.2368 Ry au, 3.1436 Debye
Dipole field 0.0070 Ry au,
Potential amp. -0.9965 Ry
Total length 70.9426 bohr
total cpu time spent up to now is 71.3 secs
total energy = -181.01215806 Ry
Harris-Foulkes estimate = -181.01214138 Ry
estimated scf accuracy < 0.00000367 Ry
iteration # 11 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.42E-08, avg # of iterations = 1.2
negative rho (up, down): 1.826E-03 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Elec. dipole -2.6960 Ry au, -6.8525 Debye
Ion. dipole -2.6890 Ry au, -6.8347 Debye
Dipole 1.2371 Ry au, 3.1443 Debye
Dipole field 0.0070 Ry au,
Potential amp. -0.9967 Ry
Total length 70.9426 bohr
total cpu time spent up to now is 76.8 secs
total energy = -181.01215836 Ry
Harris-Foulkes estimate = -181.01215454 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 12 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.78E-10, avg # of iterations = 3.0
negative rho (up, down): 1.826E-03 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Elec. dipole -2.6960 Ry au, -6.8525 Debye
Ion. dipole -2.6890 Ry au, -6.8347 Debye
Dipole 1.2370 Ry au, 3.1442 Debye
Dipole field 0.0070 Ry au,
Potential amp. -0.9966 Ry
Total length 70.9426 bohr
total cpu time spent up to now is 84.5 secs
total energy = -181.01215844 Ry
Harris-Foulkes estimate = -181.01215933 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 13 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.74E-10, avg # of iterations = 2.0
negative rho (up, down): 1.826E-03 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Elec. dipole -2.6960 Ry au, -6.8525 Debye
Ion. dipole -2.6890 Ry au, -6.8347 Debye
Dipole 1.2370 Ry au, 3.1441 Debye
Dipole field 0.0070 Ry au,
Potential amp. -0.9966 Ry
Total length 70.9426 bohr
total cpu time spent up to now is 90.2 secs
total energy = -181.01215844 Ry
Harris-Foulkes estimate = -181.01215867 Ry
estimated scf accuracy < 6.4E-09 Ry
iteration # 14 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.48E-11, avg # of iterations = 2.9
negative rho (up, down): 1.826E-03 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Elec. dipole -2.6960 Ry au, -6.8525 Debye
Ion. dipole -2.6890 Ry au, -6.8347 Debye
Dipole 1.2370 Ry au, 3.1441 Debye
Dipole field 0.0070 Ry au,
Potential amp. -0.9966 Ry
Total length 70.9426 bohr
total cpu time spent up to now is 97.0 secs
total energy = -181.01215845 Ry
Harris-Foulkes estimate = -181.01215829 Ry
estimated scf accuracy < 1.0E-09 Ry
iteration # 15 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.87E-12, avg # of iterations = 2.0
negative rho (up, down): 1.826E-03 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Elec. dipole -2.6960 Ry au, -6.8525 Debye
Ion. dipole -2.6890 Ry au, -6.8347 Debye
Dipole 1.2370 Ry au, 3.1442 Debye
Dipole field 0.0070 Ry au,
Potential amp. -0.9966 Ry
Total length 70.9426 bohr
total cpu time spent up to now is 102.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 13265 PWs) bands (ev):
-65.4388 -39.6831 -39.4083 -39.4083 -18.8682 -17.4293 -10.4109 -7.4465
-7.4465 -6.3141 -6.2728 -6.2728 -4.6130 -1.8445 -1.8445 -1.5108
-1.5108
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000
k = 0.0000 0.0722 0.0000 ( 13263 PWs) bands (ev):
-65.4372 -39.6799 -39.4245 -39.4120 -18.8074 -17.4060 -10.3424 -7.5785
-7.3813 -6.7804 -6.3701 -5.8898 -4.6444 -1.9437 -1.7469 -1.6767
-1.5714
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000
k = 0.0000 0.1443 0.0000 ( 13247 PWs) bands (ev):
-65.4326 -39.6708 -39.4703 -39.4223 -18.6304 -17.3380 -10.1553 -7.9157
-7.2947 -7.1935 -6.6219 -5.6655 -4.7701 -2.1280 -1.9764 -1.7886
-1.4375
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9115 0.0000 0.0000 0.0000
0.0000
k = 0.0000 0.2165 0.0000 ( 13236 PWs) bands (ev):
-65.4257 -39.6571 -39.5383 -39.4378 -18.3533 -17.2318 -9.9209 -8.3142
-7.8131 -6.9643 -6.8885 -5.6890 -5.0444 -2.3441 -2.0182 -1.9693
-1.0952
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
0.0000
k = 0.0000 0.2887 0.0000 ( 13194 PWs) bands (ev):
-65.4176 -39.6409 -39.6175 -39.4560 -18.0041 -17.0985 -9.8172 -8.5795
-8.3164 -7.2836 -6.5496 -5.8903 -5.4126 -2.4096 -2.2340 -1.6837
-0.7675
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
0.0000
k = 0.0000 0.3608 0.0000 ( 13186 PWs) bands (ev):
-65.4094 -39.6958 -39.6247 -39.4741 -17.6236 -16.9546 -9.9940 -8.8157
-8.5921 -7.5743 -6.1925 -6.1253 -5.6669 -2.3816 -2.3173 -1.2974
-0.5094
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
0.0000
k = 0.0000 0.4330 0.0000 ( 13192 PWs) bands (ev):
-65.4025 -39.7615 -39.6109 -39.4893 -17.2692 -16.8217 -10.2862 -9.2007
-8.6496 -7.7972 -6.3075 -5.8923 -5.6367 -2.4406 -2.1457 -0.9573
-0.3361
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
0.0000
k = 0.0000 0.5052 0.0000 ( 13210 PWs) bands (ev):
-65.3979 -39.8050 -39.6017 -39.4996 -17.0130 -16.7238 -10.5198 -9.4628
-8.7641 -7.9364 -6.4159 -5.6991 -5.4279 -2.4353 -1.9704 -0.7507
-0.2406
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
0.0000
k = 0.0000-0.5774 0.0000 ( 13238 PWs) bands (ev):
-65.3962 -39.8203 -39.5984 -39.5031 -16.9197 -16.6860 -10.6080 -9.5554
-8.8211 -7.9837 -6.4512 -5.6337 -5.3135 -2.4228 -1.8888 -0.6869
-0.2105
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
0.0000
k = 0.0625 0.1083 0.0000 ( 13287 PWs) bands (ev):
-65.4341 -39.6737 -39.4550 -39.4194 -18.6885 -17.3603 -10.2140 -7.8113
-7.2570 -7.1388 -6.5831 -5.6751 -4.7226 -2.0935 -1.9112 -1.7441
-1.4997
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.1311 0.0000 0.0000 0.0000
0.0000
k = 0.0625 0.1804 0.0000 ( 13235 PWs) bands (ev):
-65.4283 -39.6623 -39.5106 -39.4336 -18.4612 -17.2730 -9.9967 -8.1739
-7.5817 -7.0335 -6.9372 -5.5644 -4.9235 -2.2921 -2.0882 -1.9461
-1.1657
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
0.0000
k = 0.0625 0.2526 0.0000 ( 13212 PWs) bands (ev):
-65.4208 -39.6474 -39.5825 -39.4521 -18.1475 -17.1526 -9.8094 -8.4967
-8.0637 -7.3121 -6.7317 -5.6661 -5.2504 -2.4628 -2.1348 -1.9519
-0.8082
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
0.0000
k = 0.0625 0.3248 0.0000 ( 13172 PWs) bands (ev):
-65.4127 -39.6594 -39.6312 -39.4721 -17.7810 -17.0125 -9.8562 -8.6314
-8.5319 -7.5979 -6.4576 -5.8948 -5.5485 -2.5150 -2.2161 -1.6206
-0.5155
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
0.0000
k = 0.0625 0.3969 0.0000 ( 13199 PWs) bands (ev):
-65.4051 -39.7297 -39.6162 -39.4905 -17.4104 -16.8719 -10.1101 -9.0428
-8.5842 -7.7932 -6.2844 -6.1193 -5.5828 -2.4813 -2.1762 -1.2353
-0.3362
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
0.0000
k = 0.0625 0.4691 0.0000 ( 13212 PWs) bands (ev):
-65.3994 -39.7830 -39.6047 -39.5046 -17.1006 -16.7536 -10.3713 -9.3965
-8.6810 -7.9117 -6.3383 -6.0851 -5.4003 -2.4240 -2.0408 -0.8976
-0.2926
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
0.0000
k = 0.0625 0.5413 0.0000 ( 13235 PWs) bands (ev):
-65.3962 -39.8117 -39.5985 -39.5121 -16.9233 -16.6825 -10.5284 -9.5890
-8.7861 -7.9672 -6.4331 -5.9711 -5.2222 -2.4052 -1.8879 -0.6611
-0.3554
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
0.0000
k = 0.1250 0.2165 0.0000 ( 13207 PWs) bands (ev):
-65.4220 -39.6497 -39.5680 -39.4530 -18.1968 -17.1710 -9.8100 -8.4539
-7.8931 -7.4496 -6.8124 -5.5130 -5.1799 -2.4938 -2.1388 -2.0799
-0.7863
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
0.0000
k = 0.1250 0.2887 0.0000 ( 13208 PWs) bands (ev):
-65.4144 -39.6348 -39.6338 -39.4771 -17.8641 -17.0422 -9.7607 -8.5723
-8.3402 -7.8020 -6.6680 -5.6341 -5.4437 -2.6301 -2.1485 -1.9455
-0.4512
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
0.0000
k = 0.1250 0.3608 0.0000 ( 13202 PWs) bands (ev):
-65.4069 -39.6985 -39.6197 -39.5016 -17.5033 -16.9021 -9.9258 -8.8916
-8.5077 -7.9336 -6.6848 -5.8564 -5.5371 -2.5926 -2.1272 -1.6305
-0.2375
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
0.0000
k = 0.1250 0.4330 0.0000 ( 13219 PWs) bands (ev):
-65.4005 -39.7526 -39.6070 -39.5225 -17.1701 -16.7713 -10.1501 -9.3570
-8.5370 -7.9618 -6.6949 -6.1279 -5.4073 -2.4299 -2.0719 -1.2771
-0.1772
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
0.0000
k = 0.1250 0.5052 0.0000 ( 13220 PWs) bands (ev):
-65.3962 -39.7885 -39.5985 -39.5364 -16.9319 -16.6738 -10.3178 -9.6648
-8.6766 -7.9432 -6.6306 -6.3366 -5.2026 -2.4045 -1.8651 -0.9731
-0.2501
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
0.0000
k = 0.1250 0.5774 0.0000 ( 13242 PWs) bands (ev):
-65.3947 -39.8011 -39.5955 -39.5413 -16.8463 -16.6357 -10.3789 -9.7722
-8.7498 -7.9281 -6.6044 -6.4085 -5.0954 -2.4438 -1.7238 -0.8269
-0.3280
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
0.0000
k = 0.1875 0.3248 0.0000 ( 13185 PWs) bands (ev):
-65.4075 -39.6844 -39.6210 -39.5086 -17.5357 -16.9121 -9.8439 -8.8113
-8.4706 -8.0264 -6.8601 -5.7219 -5.5243 -2.6430 -2.1051 -1.8123
-0.1859
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
0.0000
k = 0.1875 0.3969 0.0000 ( 13193 PWs) bands (ev):
-65.4011 -39.7280 -39.6083 -39.5405 -17.2083 -16.7792 -9.9775 -9.3323
-8.3693 -8.0278 -7.1577 -5.9631 -5.4400 -2.4582 -2.0678 -1.5787
-0.0479
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
0.0000
k = 0.1875 0.4691 0.0000 ( 13195 PWs) bands (ev):
-65.3962 -39.7597 -39.5985 -39.5663 -16.9406 -16.6648 -10.0738 -9.7335
-8.4778 -7.9395 -7.2851 -6.2512 -5.2402 -2.4398 -1.8279 -1.3488
-0.0133
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
0.0000
k = 0.1875 0.5413 0.0000 ( 13223 PWs) bands (ev):
-65.3936 -39.7764 -39.5932 -39.5807 -16.7915 -16.5943 -10.1174 -9.9417
-8.6546 -7.8444 -7.2879 -6.4535 -5.0388 -2.5881 -1.5186 -1.2104
-0.0265
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
0.0000
k = 0.2500 0.4330 0.0000 ( 13191 PWs) bands (ev):
-65.3962 -39.7448 -39.5985 -39.5817 -16.9442 -16.6611 -9.9616 -9.7584
-8.2812 -7.9536 -7.6620 -6.2050 -5.2625 -2.4600 -1.8133 -1.4953
0.0901
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
0.0000
k = 0.2500 0.5052 0.0000 ( 13228 PWs) bands (ev):
-65.3930 -39.7500 -39.6152 -39.5920 -16.7633 -16.5700 -10.0784 -9.8344
-8.4742 -7.9181 -7.7676 -6.4733 -5.0127 -2.7084 -1.4781 -1.3618
0.1932
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
0.0000
k = 0.2500 0.5774 0.0000 ( 13218 PWs) bands (ev):
-65.3918 -39.7499 -39.6288 -39.5897 -16.7005 -16.5337 -10.1811 -9.7551
-8.6613 -7.9216 -7.6898 -6.6030 -4.8729 -2.8596 -1.4457 -1.1800
0.2331
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
0.0000
k = 0.3125 0.5413 0.0000 ( 13187 PWs) bands (ev):
-65.3912 -39.7289 -39.6575 -39.5885 -16.6693 -16.5109 -10.2577 -9.5180
-8.7275 -8.2022 -7.6083 -6.6816 -4.7895 -2.9937 -1.5306 -1.0512
0.3440
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9908 0.0000 0.0000 0.0000
0.0000
the Fermi energy is -4.7442 ev
! total energy = -181.01215845 Ry
Harris-Foulkes estimate = -181.01215818 Ry
estimated scf accuracy < 2.0E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -2651.94111906 Ry
hartree contribution = 1319.91413622 Ry
xc contribution = -42.50133151 Ry
ewald contribution = 1179.77002296 Ry
electric field correction = 0.00868921 Ry
gate field correction = 13.73747012 Ry
smearing contrib. (-TS) = -0.00002639 Ry
convergence has been achieved in 15 iterations
negative rho (up, down): 1.826E-03 0.000E+00
Total force in z direction = 0 disabled
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 2 force = 0.00000000 -0.00000000 -0.00394482
atom 2 type 1 force = 0.00000000 0.00000000 -0.00007556
atom 3 type 2 force = 0.00000000 -0.00000000 -0.00006294
The non-local contrib. to forces
atom 1 type 2 force = -0.00000000 -0.00000000 0.20505836
atom 2 type 1 force = 0.00000000 0.00000000 0.01201017
atom 3 type 2 force = -0.00000000 -0.00000000 -0.17904867
The ionic contribution to forces
atom 1 type 2 force = 0.00000000 0.00000005 -41.10671371
atom 2 type 1 force = -0.00000000 -0.00000006 -0.00790047
atom 3 type 2 force = 0.00000000 0.00000002 41.11461419
The local contribution to forces
atom 1 type 2 force = 0.00000000 0.00000012 41.13110323
atom 2 type 1 force = -0.00000000 -0.00000022 0.49018447
atom 3 type 2 force = 0.00000000 0.00000002 -40.74395600
The core correction contribution to forces
atom 1 type 2 force = 0.00000000 -0.00000001 -0.00133138
atom 2 type 1 force = 0.00000000 0.00000000 0.00089172
atom 3 type 2 force = 0.00000000 -0.00000000 0.00072853
The Hubbard contrib. to forces
atom 1 type 2 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
The SCF correction term to forces
atom 1 type 2 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00001474
atom 3 type 2 force = -0.00000000 -0.00000000 0.00001314
Gate contribution to forces:
atom 1 type 2 force = 0.00000000 0.00000000 -0.14778953
atom 2 type 1 force = 0.00000000 0.00000000 -0.29859582
atom 3 type 2 force = 0.00000000 0.00000000 -0.10812254
Total force = 0.000098 Total SCF correction = 0.000020
SCF correction compared to forces is large: reduce conv_thr to get better values
BFGS Geometry Optimization
bfgs converged in 1 scf cycles and 0 bfgs steps
(criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr)
End of BFGS Geometry Optimization
Final energy = -181.0121584467 Ry
Begin final coordinates
ATOMIC_POSITIONS (alat)
S 0.500000000 0.288675130 2.500000000 0 0 0
Mo 0.000000000 0.577350270 2.987083433
S 0.000000000 -0.577350270 3.474835516
End final coordinates
Writing output data file single_+0.10_nob.save
init_run : 2.91s CPU 3.00s WALL ( 1 calls)
electrons : 97.39s CPU 99.38s WALL ( 1 calls)
forces : 0.85s CPU 0.87s WALL ( 1 calls)
Called by init_run:
wfcinit : 2.09s CPU 2.12s WALL ( 1 calls)
wfcinit:atom : 0.03s CPU 0.03s WALL ( 30 calls)
wfcinit:wfcr : 1.95s CPU 1.97s WALL ( 30 calls)
potinit : 0.14s CPU 0.15s WALL ( 1 calls)
Called by electrons:
c_bands : 70.57s CPU 71.19s WALL ( 15 calls)
sum_band : 22.36s CPU 23.23s WALL ( 15 calls)
v_of_rho : 0.45s CPU 0.45s WALL ( 16 calls)
v_h : 0.18s CPU 0.19s WALL ( 16 calls)
v_xc : 0.15s CPU 0.15s WALL ( 17 calls)
newd : 3.41s CPU 3.96s WALL ( 16 calls)
mix_rho : 0.56s CPU 0.56s WALL ( 15 calls)
Called by c_bands:
init_us_2 : 1.38s CPU 1.40s WALL ( 960 calls)
cegterg : 68.01s CPU 68.60s WALL ( 450 calls)
Called by sum_band:
sum_band:bec : 0.01s CPU 0.01s WALL ( 450 calls)
addusdens : 5.66s CPU 6.37s WALL ( 15 calls)
Called by *egterg:
h_psi : 61.16s CPU 61.70s WALL ( 1651 calls)
s_psi : 1.18s CPU 1.19s WALL ( 1651 calls)
g_psi : 0.23s CPU 0.24s WALL ( 1171 calls)
cdiaghg : 0.81s CPU 0.81s WALL ( 1621 calls)
cegterg:over : 1.96s CPU 1.98s WALL ( 1171 calls)
cegterg:upda : 1.40s CPU 1.41s WALL ( 1171 calls)
cegterg:last : 0.77s CPU 0.78s WALL ( 488 calls)
Called by h_psi:
h_psi:pot : 60.77s CPU 61.31s WALL ( 1651 calls)
h_psi:calbec : 1.66s CPU 1.68s WALL ( 1651 calls)
vloc_psi : 57.95s CPU 58.46s WALL ( 1651 calls)
add_vuspsi : 1.15s CPU 1.16s WALL ( 1651 calls)
General routines
calbec : 2.31s CPU 2.34s WALL ( 2221 calls)
fft : 1.48s CPU 1.50s WALL ( 144 calls)
ffts : 0.05s CPU 0.05s WALL ( 31 calls)
fftw : 52.65s CPU 53.02s WALL ( 49206 calls)
interpolate : 0.39s CPU 0.40s WALL ( 31 calls)
Parallel routines
fft_scatt_xy : 4.32s CPU 4.35s WALL ( 49381 calls)
fft_scatt_yz : 9.39s CPU 9.48s WALL ( 49381 calls)
PWSCF : 1m41.52s CPU 1m43.92s WALL
This run was terminated on: 19: 5:24 16Aug2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
