[Pw_forum] band gap from hybrid pseudopotentials
saqlain
saqlain at bilkent.edu.tr
Fri Aug 5 11:12:27 CEST 2016
Dear Evan
Thanks for your reply. However, I still have some confusions, if you can
help to resolve these.
1. I have not use smearing in the calculations. What happens if smearing
is used? I haven't yet understood how to get Fermi energy. The output
file is attached, if you can help me figure out the value and the
procedure to see this value.
2. When I use plotbands.x it asks a few questions, can you tell me what
is meaning of this question {deltaE, reference E (for tics)}
3. What are these values? and where would these are to be used?
high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.0000
high-symmetry point: -0.0016 0.0000 0.0856 x coordinate 0.0857
high-symmetry point: -0.0016 0.0861 0.0856 x coordinate 0.1718
high-symmetry point: 0.0841 0.0861 0.0840 x coordinate 0.2575
high-symmetry point: 0.0857 0.0861-0.0016 x coordinate 0.3432
high-symmetry point: 0.0000 0.0861 0.0000 x coordinate 0.4289
high-symmetry point: 0.0857 0.0000-0.0016 x coordinate 0.5504
high-symmetry point: 0.0841 0.0000 0.0840 x coordinate 0.6361
4. In your message you wrote, band gap = I-A, what is I and A????
I am an experimental guy, and have recently joined dft calculations, so
have a little idea about these things. extremely sorry for this.
Cheers
Msaqlain
On 08/05/2016 06:14 AM, 毛飞 wrote:
> Hello, Msaqlain
>
> > -----原始邮件-----
> > 发件人: saqlain <saqlain at bilkent.edu.tr>
> > 发送时间: 2016年8月5日 星期五
> > 收件人: pw_forum at pwscf.org
> > 抄送:
> > 主题: [Pw_forum] band gap from hybrid pseudopotentials
> >
> > Dear QE users
> >
> > I would like to use QE for calculating band gap with hybrid
> > pseusopotentials approach.
> >
> > after going from the discussions available at different sites, I have
> > done the calculation in this way: vc-relax the system, did scf and then
> > nscf followed by band structure calculation. My questions are,
> >
> > 1. How can I now extract the band gap from the file generated by bands.x?
>
> The output file generated by bands.x can be processed by plotbands.x
> to plot the band structure, then you can obtain the band gap.
>
> > 2. in the scf and nscf output files, I can't see Fermi energy. How can I
> > know about the Fermi energy?
>
> Do you add some smearing in these calculations?
>
> > 3. The scf and nscf files contain, highest occupied and lowest occupied
> > levels? what is meaning of this? does the highest occupied level mean
> > Fermi energy?
>
> No, for insulators (which shows the electronic band gap), the Fermi
> energy stays between the HOMO and LUMO
>
>
> > 4. does the difference of highest occupied and lowest occupied level
> > correspond to band gap?
>
> No, the band gap Eg = I-A.
>
> regards
>
> evan
>
> > your response would be highly appreciated
> >
> > Msaqlain
> >
> > Bilknet, Ankara. Turkey
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
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Program PWSCF v.5.0.2 (svn rev. 9656) starts on 24Jul2016 at 13:12:30
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.php
Parallel version (MPI), running on 1 processors
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
Waiting for input...
Reading input from standard input
Warning: card &IONS ignored
Warning: card / ignored
IMPORTANT: XC functional enforced from input :
Exchange-correlation = HSE ( 1 412 4 0)
EXX-fraction = 0.25
Any further DFT definition will be discarded
Please, verify this is what you really want
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
EXX: grid of k+q point setup nkqs = 8
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 1153 1153 317 29427 29427 4205
Title:
MaPbI
bravais-lattice index = 0
lattice parameter (alat) = 1.8897 a.u.
unit-cell volume = 1327.5912 (a.u.)^3
number of atoms/cell = 12
number of atomic types = 5
number of electrons = 40.00
number of Kohn-Sham states= 20
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 120.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = HSE ( 1 412 4 0)
EXX-fraction = 0.25
celldm(1)= 1.889727 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) = ( 5.820910 -0.000164 0.055345 )
a(2) = ( -0.000163 5.815932 -0.000151 )
a(3) = ( 0.055034 -0.000150 5.811610 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 0.171810 0.000005 -0.001627 )
b(2) = ( 0.000005 0.171941 0.000004 )
b(3) = ( -0.001636 0.000004 0.172085 )
PseudoPot. # 1 for C read from file:
/home/saqlain/psp/C.pbe-hgh.UPF
MD5 check sum: 0e67d267521f6aebc6a2c9accb749a71
Pseudo is Norm-conserving, Zval = 4.0
Generated in analytical, separable form
Using radial grid of 1073 points, 1 beta functions with:
l(1) = 0
PseudoPot. # 2 for H read from file:
/home/saqlain/psp/H.pbe-hgh.UPF
MD5 check sum: 5f350582108a937bec95f27f5610ab08
Pseudo is Norm-conserving, Zval = 1.0
Generated in analytical, separable form
Using radial grid of 929 points, 0 beta functions with:
PseudoPot. # 3 for N read from file:
/home/saqlain/psp/N.pbe-hgh.UPF
MD5 check sum: 695ccefae7e0355e838e6008dc02122a
Pseudo is Norm-conserving, Zval = 5.0
Generated in analytical, separable form
Using radial grid of 1085 points, 1 beta functions with:
l(1) = 0
PseudoPot. # 4 for I read from file:
/home/saqlain/psp/I.pbe-hgh.UPF
MD5 check sum: 703b4a37192252ae8003bee3add6e3b4
Pseudo is Norm-conserving, Zval = 7.0
Generated in analytical, separable form
Using radial grid of 1247 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 0
l(4) = 1
l(5) = 1
l(6) = 2
PseudoPot. # 5 for Pb read from file:
/home/saqlain/psp/Pb.pbe-hgh.UPF
MD5 check sum: 8a4e1992d5a1a85fa622014854fa2cde
Pseudo is Norm-conserving, Zval = 4.0
Generated in analytical, separable form
Using radial grid of 1281 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 0
l(4) = 1
l(5) = 1
l(6) = 2
atomic species valence mass pseudopotential
C 4.00 12.00000 C( 1.00)
H 1.00 1.00000 H( 1.00)
N 5.00 15.00000 N( 1.00)
I 7.00 126.90000 I( 1.00)
Pb 4.00 207.20000 Pb( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 C tau( 1) = ( 5.2595427 5.8162667 5.4674965 )
2 N tau( 2) = ( 0.7041293 5.8148882 0.3506000 )
3 H tau( 3) = ( 5.4787026 5.8140489 4.3942425 )
4 H tau( 4) = ( 4.6585785 0.9068771 -0.0564159 )
5 H tau( 5) = ( 4.6545781 4.9132711 -0.0535812 )
6 H tau( 6) = ( 1.3374496 0.8506653 5.9351990 )
7 H tau( 7) = ( 1.3347452 4.9611550 5.9366019 )
8 H tau( 8) = ( 0.5673659 0.0003965 1.3897477 )
9 Pb tau( 9) = ( 2.8051770 2.9067282 2.9768204 )
10 I tau( 10) = ( 2.7889650 2.9072416 5.8764622 )
11 I tau( 11) = ( 2.7678834 -0.0012007 3.0488202 )
12 I tau( 12) = ( 5.7070523 2.9071200 2.8425287 )
number of k points= 4
cart. coord. in units 2pi/alat
k( 1) = ( 0.0425446 0.0429877 0.0426156), wk = 0.5000000
k( 2) = ( 0.0433627 0.0429855 -0.0434269), wk = 0.5000000
k( 3) = ( 0.0425422 -0.0429831 0.0426134), wk = 0.5000000
k( 4) = ( 0.0433603 -0.0429853 -0.0434291), wk = 0.5000000
Dense grid: 29427 G-vectors FFT dimensions: ( 40, 40, 40)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 1.13 Mb ( 3694, 20)
NL pseudopotentials 3.27 Mb ( 3694, 58)
Each V/rho on FFT grid 0.98 Mb ( 64000)
Each G-vector array 0.22 Mb ( 29427)
G-vector shells 0.11 Mb ( 14712)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 4.51 Mb ( 3694, 80)
Each subspace H/S matrix 0.10 Mb ( 80, 80)
Each <psi_i|beta_j> matrix 0.02 Mb ( 58, 20)
Arrays for rho mixing 7.81 Mb ( 64000, 8)
writing wfc files to a dedicated directory
Initial potential from superposition of free atoms
starting charge 35.99983, renormalised to 40.00000
negative rho (up, down): 0.105E-04 0.000E+00
Starting wfc are 50 randomized atomic wfcs
total cpu time spent up to now is 8.3 secs
per-process dynamical memory: 29.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 10.0 secs
total energy = -112.37025663 Ry
Harris-Foulkes estimate = -114.28703790 Ry
estimated scf accuracy < 2.42173624 Ry
iteration # 2 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.05E-03, avg # of iterations = 3.0
total cpu time spent up to now is 12.2 secs
total energy = -113.14427206 Ry
Harris-Foulkes estimate = -114.00264447 Ry
estimated scf accuracy < 1.67865702 Ry
iteration # 3 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.20E-03, avg # of iterations = 2.0
total cpu time spent up to now is 14.0 secs
total energy = -113.46498545 Ry
Harris-Foulkes estimate = -113.46926284 Ry
estimated scf accuracy < 0.02083920 Ry
iteration # 4 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.21E-05, avg # of iterations = 3.5
total cpu time spent up to now is 16.3 secs
total energy = -113.47408124 Ry
Harris-Foulkes estimate = -113.47579501 Ry
estimated scf accuracy < 0.00424023 Ry
iteration # 5 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.06E-05, avg # of iterations = 2.0
total cpu time spent up to now is 18.2 secs
total energy = -113.47486576 Ry
Harris-Foulkes estimate = -113.47514099 Ry
estimated scf accuracy < 0.00057861 Ry
iteration # 6 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.45E-06, avg # of iterations = 2.0
total cpu time spent up to now is 20.1 secs
total energy = -113.47500998 Ry
Harris-Foulkes estimate = -113.47502411 Ry
estimated scf accuracy < 0.00003180 Ry
iteration # 7 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.95E-08, avg # of iterations = 2.0
total cpu time spent up to now is 22.0 secs
total energy = -113.47501813 Ry
Harris-Foulkes estimate = -113.47501832 Ry
estimated scf accuracy < 0.00000121 Ry
iteration # 8 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.03E-09, avg # of iterations = 2.0
total cpu time spent up to now is 24.0 secs
End of self-consistent calculation
k = 0.0425 0.0430 0.0426 ( 3693 PWs) bands (ev):
-16.1523 -9.3069 -8.8119 -8.2676 -7.9890 -5.3829 -5.2930 -4.1584
-3.2858 -1.5393 -1.3958 0.4261 0.5910 1.2155 1.5650 1.8189
2.4782 2.6380 2.8332 2.8854
k = 0.0434 0.0430-0.0434 ( 3678 PWs) bands (ev):
-16.1470 -9.1803 -8.9517 -8.2729 -7.9985 -5.3751 -5.2874 -4.1337
-3.1876 -1.5133 -1.3598 0.3996 0.5892 1.0587 1.5732 1.7383
2.4277 2.6100 2.8109 2.8719
k = 0.0425-0.0430 0.0426 ( 3694 PWs) bands (ev):
-16.1526 -9.3076 -8.8115 -8.2677 -7.9890 -5.3821 -5.2940 -4.1586
-3.2869 -1.5402 -1.3954 0.4260 0.5911 1.2158 1.5650 1.8189
2.4783 2.6388 2.8333 2.8853
k = 0.0434-0.0430-0.0434 ( 3678 PWs) bands (ev):
-16.1470 -9.1807 -8.9512 -8.2729 -7.9984 -5.3741 -5.2884 -4.1337
-3.1878 -1.5137 -1.3594 0.3999 0.5892 1.0587 1.5733 1.7384
2.4279 2.6095 2.8116 2.8718
EXX: now go back to refine exchange calculation
-10.567150970925034
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.03E-09, avg # of iterations = 7.5
total cpu time spent up to now is 697.8 secs
total energy = -113.46609096 Ry
Harris-Foulkes estimate = -113.46632787 Ry
estimated scf accuracy < 0.00051874 Ry
iteration # 2 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.30E-06, avg # of iterations = 2.0
total cpu time spent up to now is 971.2 secs
total energy = -113.46616423 Ry
Harris-Foulkes estimate = -113.46619184 Ry
estimated scf accuracy < 0.00005774 Ry
iteration # 3 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.44E-07, avg # of iterations = 2.0
total cpu time spent up to now is 1270.1 secs
total energy = -113.46617581 Ry
Harris-Foulkes estimate = -113.46617917 Ry
estimated scf accuracy < 0.00000739 Ry
iteration # 4 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.85E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1542.3 secs
End of self-consistent calculation
k = 0.0425 0.0430 0.0426 ( 3693 PWs) bands (ev):
-18.6808 -11.1968 -10.5209 -9.8429 -9.5498 -6.8211 -6.7200 -5.2446
-4.5123 -2.7238 -2.5728 -0.3305 -0.1609 0.4675 0.8150 1.0669
1.8579 2.0615 2.1867 2.2880
k = 0.0434 0.0430-0.0434 ( 3678 PWs) bands (ev):
-18.6756 -11.1023 -10.6321 -9.8480 -9.5596 -6.8132 -6.7144 -5.2124
-4.4079 -2.6969 -2.5353 -0.3593 -0.1594 0.2959 0.8213 0.9848
1.7850 2.0278 2.1689 2.3015
k = 0.0425-0.0430 0.0426 ( 3694 PWs) bands (ev):
-18.6810 -11.1974 -10.5205 -9.8429 -9.5498 -6.8202 -6.7211 -5.2449
-4.5134 -2.7248 -2.5724 -0.3307 -0.1608 0.4679 0.8151 1.0669
1.8581 2.0623 2.1867 2.2877
k = 0.0434-0.0430-0.0434 ( 3678 PWs) bands (ev):
-18.6756 -11.1025 -10.6318 -9.8480 -9.5596 -6.8121 -6.7155 -5.2124
-4.4083 -2.6974 -2.5348 -0.3591 -0.1595 0.2960 0.8215 0.9849
1.7852 2.0273 2.1695 2.3013
-10.567150970925034 -10.573704392652632 -10.580822859903654
est. exchange err (dexx) = 0.00028252 Ry
! total energy = -113.46645983 Ry
Harris-Foulkes estimate = -113.46646015 Ry
estimated scf accuracy < 0.00000048 Ry
The total energy is the sum of the following terms:
one-electron contribution = -30.58753360 Ry
hartree contribution = 24.46999736 Ry
xc contribution = -23.27077864 Ry
ewald contribution = -89.36143792 Ry
- averaged Fock potential = 10.57370439 Ry
+ Fock energy = -5.29041143 Ry
NOW GO BACK TO REFINE HYBRID CALCULATION
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.85E-08, avg # of iterations = 3.8
total cpu time spent up to now is 1950.8 secs
total energy = -113.46647902 Ry
Harris-Foulkes estimate = -113.46648088 Ry
estimated scf accuracy < 0.00000377 Ry
iteration # 2 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.44E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2228.8 secs
End of self-consistent calculation
k = 0.0425 0.0430 0.0426 ( 3693 PWs) bands (ev):
-18.6799 -11.1962 -10.5188 -9.8397 -9.5467 -6.8188 -6.7180 -5.2424
-4.5123 -2.7261 -2.5759 -0.3332 -0.1637 0.4648 0.8110 1.0622
1.8527 2.0570 2.1811 2.2835
k = 0.0434 0.0430-0.0434 ( 3678 PWs) bands (ev):
-18.6747 -11.1022 -10.6295 -9.8449 -9.5565 -6.8109 -6.7125 -5.2102
-4.4083 -2.6992 -2.5385 -0.3618 -0.1623 0.2947 0.8173 0.9804
1.7800 2.0229 2.1629 2.2980
k = 0.0425-0.0430 0.0426 ( 3694 PWs) bands (ev):
-18.6801 -11.1968 -10.5184 -9.8397 -9.5467 -6.8179 -6.7191 -5.2427
-4.5134 -2.7271 -2.5755 -0.3333 -0.1636 0.4652 0.8111 1.0621
1.8529 2.0579 2.1811 2.2832
k = 0.0434-0.0430-0.0434 ( 3678 PWs) bands (ev):
-18.6747 -11.1024 -10.6292 -9.8449 -9.5565 -6.8097 -6.7136 -5.2102
-4.4086 -2.6997 -2.5380 -0.3615 -0.1624 0.2947 0.8174 0.9806
1.7802 2.0225 2.1635 2.2978
-10.580822859903654 -10.581591092741384 -10.582362672942663
est. exchange err (dexx) = 0.00000167 Ry
! total energy = -113.46648120 Ry
Harris-Foulkes estimate = -113.46648160 Ry
estimated scf accuracy < 0.00000058 Ry
The total energy is the sum of the following terms:
one-electron contribution = -30.59593813 Ry
hartree contribution = 24.47205281 Ry
xc contribution = -23.27156773 Ry
ewald contribution = -89.36143792 Ry
- averaged Fock potential = 10.58159109 Ry
+ Fock energy = -5.29118134 Ry
NOW GO BACK TO REFINE HYBRID CALCULATION
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.44E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2564.8 secs
End of self-consistent calculation
k = 0.0425 0.0430 0.0426 ( 3693 PWs) bands (ev):
-18.6753 -11.1933 -10.5191 -9.8410 -9.5470 -6.8154 -6.7147 -5.2413
-4.5086 -2.7241 -2.5735 -0.3338 -0.1644 0.4641 0.8097 1.0612
1.8512 2.0561 2.1798 2.2829
k = 0.0434 0.0430-0.0434 ( 3678 PWs) bands (ev):
-18.6701 -11.0987 -10.6303 -9.8463 -9.5569 -6.8075 -6.7092 -5.2091
-4.4045 -2.6972 -2.5360 -0.3624 -0.1630 0.2941 0.8159 0.9794
1.7786 2.0217 2.1621 2.2972
k = 0.0425-0.0430 0.0426 ( 3694 PWs) bands (ev):
-18.6755 -11.1939 -10.5187 -9.8411 -9.5471 -6.8145 -6.7159 -5.2415
-4.5097 -2.7250 -2.5731 -0.3340 -0.1642 0.4645 0.8098 1.0611
1.8514 2.0570 2.1798 2.2826
k = 0.0434-0.0430-0.0434 ( 3678 PWs) bands (ev):
-18.6701 -11.0989 -10.6300 -9.8463 -9.5568 -6.8064 -6.7103 -5.2091
-4.4048 -2.6977 -2.5356 -0.3621 -0.1630 0.2941 0.8160 0.9795
1.7787 2.0212 2.1627 2.2971
-10.582362672942663 -10.582394868840352 -10.582427295681365
est. exchange err (dexx) = 0.00000012 Ry
! total energy = -113.46648127 Ry
Harris-Foulkes estimate = -113.46648203 Ry
estimated scf accuracy < 0.00000089 Ry
The total energy is the sum of the following terms:
one-electron contribution = -30.59387250 Ry
hartree contribution = 24.46912980 Ry
xc contribution = -23.27148187 Ry
ewald contribution = -89.36143792 Ry
- averaged Fock potential = 10.58239487 Ry
+ Fock energy = -5.29121365 Ry
convergence has been achieved in 1 iterations
Writing output data file b3lyp.save
init_run : 7.87s CPU 7.93s WALL ( 1 calls)
electrons : 2578.66s CPU 2599.90s WALL ( 1 calls)
Called by init_run:
wfcinit : 1.49s CPU 1.51s WALL ( 1 calls)
potinit : 2.80s CPU 2.81s WALL ( 1 calls)
Called by electrons:
c_bands : 2127.64s CPU 2145.03s WALL ( 15 calls)
sum_band : 3.09s CPU 3.14s WALL ( 15 calls)
v_of_rho : 2.35s CPU 2.38s WALL ( 17 calls)
mix_rho : 0.09s CPU 0.10s WALL ( 15 calls)
Called by c_bands:
init_us_2 : 0.65s CPU 0.66s WALL ( 124 calls)
cegterg : 2126.48s CPU 2143.81s WALL ( 60 calls)
Called by *egterg:
h_psi : 2120.22s CPU 2137.40s WALL ( 223 calls)
g_psi : 0.18s CPU 0.18s WALL ( 159 calls)
cdiaghg : 0.43s CPU 0.44s WALL ( 207 calls)
Called by h_psi:
add_vuspsi : 2.82s CPU 2.85s WALL ( 223 calls)
General routines
calbec : 2.91s CPU 2.94s WALL ( 223 calls)
fft : 0.40s CPU 0.41s WALL ( 180 calls)
ffts : 1563.96s CPU 1576.03s WALL ( 760640 calls)
fftw : 24.48s CPU 24.68s WALL ( 14154 calls)
davcio : 0.00s CPU 0.09s WALL ( 244 calls)
Parallel routines
fft_scatter : 178.01s CPU 180.10s WALL ( 774974 calls)
EXX routines
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 1.40s CPU 1.43s WALL ( 4 calls)
vexx : 2099.97s CPU 2116.96s WALL ( 113 calls)
exxen2 : 444.12s CPU 447.83s WALL ( 11 calls)
PWSCF : 43m 6.93s CPU 43m28.24s WALL
This run was terminated on: 13:55:59 24Jul2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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Program PWSCF v.5.0.2 (svn rev. 9656) starts on 24Jul2016 at 14:28:30
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.php
Parallel version (MPI), running on 1 processors
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
Waiting for input...
Reading input from standard input
Warning: card &IONS ignored
Warning: card / ignored
Atomic positions and unit cell read from directory:
/home/saqlain/tempo/b3lyp.save/
Nothing found: using input atomic positions and unit cell
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 1153 1153 349 29427 29427 4803
Title:
MaPbI
bravais-lattice index = 0
lattice parameter (alat) = 1.8897 a.u.
unit-cell volume = 1327.5912 (a.u.)^3
number of atoms/cell = 12
number of atomic types = 5
number of electrons = 40.00
number of Kohn-Sham states= 30
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 120.0000 Ry
Exchange-correlation = SLA-PW-PBX-PBC ( 1 4 3 4 0)
EXX-fraction = 0.00
celldm(1)= 1.889727 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) = ( 5.820910 -0.000164 0.055345 )
a(2) = ( -0.000163 5.815932 -0.000151 )
a(3) = ( 0.055034 -0.000150 5.811610 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 0.171810 0.000005 -0.001627 )
b(2) = ( 0.000005 0.171941 0.000004 )
b(3) = ( -0.001636 0.000004 0.172085 )
PseudoPot. # 1 for C read from file:
/home/saqlain/psp/C.pbe-hgh.UPF
MD5 check sum: 0e67d267521f6aebc6a2c9accb749a71
Pseudo is Norm-conserving, Zval = 4.0
Generated in analytical, separable form
Using radial grid of 1073 points, 1 beta functions with:
l(1) = 0
PseudoPot. # 2 for H read from file:
/home/saqlain/psp/H.pbe-hgh.UPF
MD5 check sum: 5f350582108a937bec95f27f5610ab08
Pseudo is Norm-conserving, Zval = 1.0
Generated in analytical, separable form
Using radial grid of 929 points, 0 beta functions with:
PseudoPot. # 3 for N read from file:
/home/saqlain/psp/N.pbe-hgh.UPF
MD5 check sum: 695ccefae7e0355e838e6008dc02122a
Pseudo is Norm-conserving, Zval = 5.0
Generated in analytical, separable form
Using radial grid of 1085 points, 1 beta functions with:
l(1) = 0
PseudoPot. # 4 for I read from file:
/home/saqlain/psp/I.pbe-hgh.UPF
MD5 check sum: 703b4a37192252ae8003bee3add6e3b4
Pseudo is Norm-conserving, Zval = 7.0
Generated in analytical, separable form
Using radial grid of 1247 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 0
l(4) = 1
l(5) = 1
l(6) = 2
PseudoPot. # 5 for Pb read from file:
/home/saqlain/psp/Pb.pbe-hgh.UPF
MD5 check sum: 8a4e1992d5a1a85fa622014854fa2cde
Pseudo is Norm-conserving, Zval = 4.0
Generated in analytical, separable form
Using radial grid of 1281 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 0
l(4) = 1
l(5) = 1
l(6) = 2
atomic species valence mass pseudopotential
C 4.00 12.00000 C( 1.00)
H 1.00 1.00000 H( 1.00)
N 5.00 15.00000 N( 1.00)
I 7.00 126.90000 I( 1.00)
Pb 4.00 207.20000 Pb( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 C tau( 1) = ( 5.2595427 5.8162667 5.4674965 )
2 N tau( 2) = ( 0.7041293 5.8148882 0.3506000 )
3 H tau( 3) = ( 5.4787026 5.8140489 4.3942425 )
4 H tau( 4) = ( 4.6585785 0.9068771 -0.0564159 )
5 H tau( 5) = ( 4.6545781 4.9132711 -0.0535812 )
6 H tau( 6) = ( 1.3374496 0.8506653 5.9351990 )
7 H tau( 7) = ( 1.3347452 4.9611550 5.9366019 )
8 H tau( 8) = ( 0.5673659 0.0003965 1.3897477 )
9 Pb tau( 9) = ( 2.8051770 2.9067282 2.9768204 )
10 I tau( 10) = ( 2.7889650 2.9072416 5.8764622 )
11 I tau( 11) = ( 2.7678834 -0.0012007 3.0488202 )
12 I tau( 12) = ( 5.7070523 2.9071200 2.8425287 )
number of k points= 28
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0714286
k( 2) = ( -0.0008181 0.0000022 0.0860424), wk = 0.0714286
k( 3) = ( -0.0008181 0.0000022 0.0860424), wk = 0.0714286
k( 4) = ( -0.0008310 0.0843746 0.0876495), wk = 0.0714286
k( 5) = ( -0.0008310 0.0843746 0.0876495), wk = 0.0714286
k( 6) = ( -0.0008157 0.0859730 0.0860446), wk = 0.0714286
k( 7) = ( -0.0008157 0.0859730 0.0860446), wk = 0.0714286
k( 8) = ( 0.0850893 0.0859753 0.0852311), wk = 0.0714286
k( 9) = ( 0.0850893 0.0859753 0.0852311), wk = 0.0714286
k( 10) = ( 0.0851046 0.0875737 0.0836263), wk = 0.0714286
k( 11) = ( 0.0851046 0.0875737 0.0836263), wk = 0.0714286
k( 12) = ( 0.0859074 0.0859731 -0.0008113), wk = 0.0714286
k( 13) = ( 0.0859074 0.0859731 -0.0008113), wk = 0.0714286
k( 14) = ( 0.0000024 0.0859707 0.0000022), wk = 0.0714286
k( 15) = ( 0.0000024 0.0859707 0.0000022), wk = 0.0714286
k( 16) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0714286
k( 17) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0714286
k( 18) = ( 0.0859050 0.0000024 -0.0008135), wk = 0.0714286
k( 19) = ( 0.0859050 0.0000024 -0.0008135), wk = 0.0714286
k( 20) = ( 0.0850869 0.0000046 0.0852289), wk = 0.0714286
k( 21) = ( 0.0850869 0.0000046 0.0852289), wk = 0.0714286
k( 22) = ( 0.0850740 0.0843770 0.0868360), wk = 0.0714286
k( 23) = ( 0.0859050 0.0000024 -0.0008135), wk = 0.0714286
k( 24) = ( 0.0859074 0.0859731 -0.0008113), wk = 0.0714286
k( 25) = ( 0.0850869 0.0000046 0.0852289), wk = 0.0714286
k( 26) = ( -0.0008181 0.0000022 0.0860424), wk = 0.0714286
k( 27) = ( 0.0000024 0.0859707 0.0000022), wk = 0.0714286
k( 28) = ( -0.0008004 0.0875713 0.0844398), wk = 0.0714286
Dense grid: 29427 G-vectors FFT dimensions: ( 40, 40, 40)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 1.71 Mb ( 3743, 30)
NL pseudopotentials 3.31 Mb ( 3743, 58)
Each V/rho on FFT grid 0.98 Mb ( 64000)
Each G-vector array 0.22 Mb ( 29427)
G-vector shells 0.11 Mb ( 14712)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 6.85 Mb ( 3743, 120)
Each subspace H/S matrix 0.22 Mb ( 120, 120)
Each <psi_i|beta_j> matrix 0.03 Mb ( 58, 30)
writing wfc files to a dedicated directory
The potential is recalculated from file :
/home/saqlain/tempo/b3lyp.save/charge-density.dat
Starting wfc are 50 randomized atomic wfcs
total cpu time spent up to now is 3.9 secs
per-process dynamical memory: 28.2 Mb
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 2.50E-09, avg # of iterations = 28.8
total cpu time spent up to now is 111.6 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 band energies (ev):
-16.1947 -9.3982 -9.1035 -8.0473 -7.7829 -5.4793 -5.3365 -3.2595
-2.1877 -1.4260 -1.4208 -0.7763 -0.6085 -0.5564 2.0086 2.0643
2.3667 2.5037 2.6497 2.7243 7.3706 8.2720 8.4382 9.0715
9.1680 9.2155 11.2368 11.3346 11.3939 11.4618
k =-0.0008 0.0000 0.0860 band energies (ev):
-16.1764 -9.2478 -8.7785 -8.6308 -7.7734 -5.4536 -5.2865 -3.3951
-3.2863 -1.3966 -1.3517 -0.4702 -0.3304 1.6209 1.6286 1.7430
2.2131 2.5520 2.5681 3.4180 6.5894 8.1069 9.2604 9.3261
10.1595 10.3189 10.5113 10.5618 10.5656 10.9943
k =-0.0008 0.0000 0.0860 band energies (ev):
-16.1764 -9.2478 -8.7785 -8.6308 -7.7734 -5.4536 -5.2865 -3.3951
-3.2863 -1.3966 -1.3517 -0.4702 -0.3304 1.6209 1.6286 1.7430
2.2131 2.5520 2.5681 3.4180 6.5894 8.1069 9.2604 9.3261
10.1595 10.3189 10.5113 10.5618 10.5656 10.9943
k =-0.0008 0.0844 0.0876 band energies (ev):
-16.1557 -9.1386 -8.6827 -8.3803 -8.2754 -5.2940 -5.2708 -4.3920
-3.4149 -1.5438 -1.4580 -0.1643 1.1437 1.9244 1.9754 2.1061
2.1535 2.3857 2.9552 4.3683 6.1700 6.1924 8.6814 9.6001
9.7552 9.8456 9.9912 10.1831 10.6783 10.9994
k =-0.0008 0.0844 0.0876 band energies (ev):
-16.1557 -9.1386 -8.6827 -8.3803 -8.2754 -5.2940 -5.2708 -4.3920
-3.4149 -1.5438 -1.4580 -0.1643 1.1437 1.9244 1.9754 2.1061
2.1535 2.3857 2.9552 4.3683 6.1700 6.1924 8.6814 9.6001
9.7552 9.8456 9.9912 10.1831 10.6783 10.9994
k =-0.0008 0.0860 0.0860 band energies (ev):
-16.1539 -9.1380 -8.6816 -8.3790 -8.2777 -5.2913 -5.2696 -4.3932
-3.4158 -1.5419 -1.4561 -0.1640 1.1438 1.9262 1.9766 2.1065
2.1557 2.3841 2.9565 4.3755 6.1709 6.1780 8.6815 9.5999
9.7590 9.8465 9.9910 10.1830 10.6804 10.9975
k =-0.0008 0.0860 0.0860 band energies (ev):
-16.1539 -9.1380 -8.6816 -8.3790 -8.2777 -5.2913 -5.2696 -4.3932
-3.4158 -1.5419 -1.4561 -0.1640 1.1438 1.9262 1.9766 2.1065
2.1557 2.3841 2.9565 4.3755 6.1709 6.1780 8.6815 9.5999
9.7590 9.8465 9.9910 10.1830 10.6804 10.9975
k = 0.0851 0.0860 0.0852 band energies (ev):
-16.1536 -9.1274 -8.6444 -8.3288 -8.1321 -5.5298 -5.3724 -5.3516
-3.1681 -1.3622 -1.3322 0.7686 1.1609 1.2784 2.3451 2.4908
2.8749 3.1311 3.2516 5.2525 5.6387 5.6641 5.7217 7.9777
9.5505 10.3094 10.3683 10.8505 10.9359 11.2364
k = 0.0851 0.0860 0.0852 band energies (ev):
-16.1536 -9.1274 -8.6444 -8.3288 -8.1321 -5.5298 -5.3724 -5.3516
-3.1681 -1.3622 -1.3322 0.7686 1.1609 1.2784 2.3451 2.4908
2.8749 3.1311 3.2516 5.2525 5.6387 5.6641 5.7217 7.9777
9.5505 10.3094 10.3683 10.8505 10.9359 11.2364
k = 0.0851 0.0876 0.0836 band energies (ev):
-16.1551 -9.1302 -8.6444 -8.3290 -8.1322 -5.5284 -5.3733 -5.3521
-3.1706 -1.3636 -1.3341 0.7694 1.1609 1.2786 2.3400 2.4897
2.8737 3.1303 3.2507 5.2310 5.6486 5.6692 5.7379 7.9788
9.5500 10.3074 10.3671 10.8311 10.9558 11.2360
k = 0.0851 0.0876 0.0836 band energies (ev):
-16.1551 -9.1302 -8.6444 -8.3290 -8.1322 -5.5284 -5.3733 -5.3521
-3.1706 -1.3636 -1.3341 0.7694 1.1609 1.2786 2.3400 2.4897
2.8737 3.1303 3.2507 5.2310 5.6486 5.6692 5.7379 7.9788
9.5500 10.3074 10.3671 10.8311 10.9558 11.2360
k = 0.0859 0.0860-0.0008 band energies (ev):
-16.1573 -9.1920 -8.8437 -8.2186 -8.1544 -5.3513 -5.3375 -4.3814
-3.2812 -1.4516 -1.3388 -0.4571 1.2348 1.3924 1.6737 2.0554
2.1614 2.5034 3.2539 4.5370 6.2084 6.3008 8.9160 9.6300
9.9223 10.2156 10.4509 10.6252 10.7257 10.9057
k = 0.0859 0.0860-0.0008 band energies (ev):
-16.1573 -9.1920 -8.8437 -8.2186 -8.1544 -5.3513 -5.3375 -4.3814
-3.2812 -1.4516 -1.3388 -0.4571 1.2348 1.3924 1.6737 2.0554
2.1614 2.5034 3.2539 4.5370 6.2084 6.3008 8.9160 9.6300
9.9223 10.2156 10.4509 10.6252 10.7257 10.9057
k = 0.0000 0.0860 0.0000 band energies (ev):
-16.1594 -9.1281 -9.0788 -8.3385 -7.8959 -5.3093 -5.2758 -3.3780
-3.2903 -1.6186 -1.5051 -0.5943 -0.2256 1.3927 1.8940 1.9723
2.3709 2.4870 2.6066 3.5379 6.6428 8.9229 9.1457 9.1749
9.5216 10.3483 10.4874 10.6839 10.7733 11.0121
k = 0.0000 0.0860 0.0000 band energies (ev):
-16.1594 -9.1281 -9.0788 -8.3385 -7.8959 -5.3093 -5.2758 -3.3780
-3.2903 -1.6186 -1.5051 -0.5943 -0.2256 1.3927 1.8940 1.9723
2.3709 2.4870 2.6066 3.5379 6.6428 8.9229 9.1457 9.1749
9.5216 10.3483 10.4874 10.6839 10.7733 11.0121
k = 0.0000 0.0000 0.0000 band energies (ev):
-16.1947 -9.3982 -9.1035 -8.0473 -7.7829 -5.4793 -5.3365 -3.2595
-2.1877 -1.4260 -1.4208 -0.7763 -0.6085 -0.5564 2.0086 2.0643
2.3667 2.5037 2.6497 2.7243 7.3706 8.2720 8.4382 9.0715
9.1680 9.2155 11.2368 11.3346 11.3939 11.4618
k = 0.0000 0.0000 0.0000 band energies (ev):
-16.1947 -9.3982 -9.1035 -8.0473 -7.7829 -5.4793 -5.3365 -3.2595
-2.1877 -1.4260 -1.4208 -0.7763 -0.6085 -0.5564 2.0086 2.0643
2.3667 2.5037 2.6497 2.7243 7.3706 8.2720 8.4382 9.0715
9.1680 9.2155 11.2368 11.3346 11.3939 11.4618
k = 0.0859 0.0000-0.0008 band energies (ev):
-16.1631 -9.4865 -8.7279 -8.1480 -8.0057 -5.4169 -5.2894 -3.3596
-3.2850 -1.7260 -1.4660 -0.6090 -0.2928 1.4392 2.0824 2.1493
2.2959 2.3790 2.4929 3.6095 6.6896 8.0061 8.9455 9.2689
9.8325 9.9480 10.2056 10.4562 10.6900 10.7047
k = 0.0859 0.0000-0.0008 band energies (ev):
-16.1631 -9.4865 -8.7279 -8.1480 -8.0057 -5.4169 -5.2894 -3.3596
-3.2850 -1.7260 -1.4660 -0.6090 -0.2928 1.4392 2.0824 2.1493
2.2959 2.3790 2.4929 3.6095 6.6896 8.0061 8.9455 9.2689
9.8325 9.9480 10.2056 10.4562 10.6900 10.7047
k = 0.0851 0.0000 0.0852 band energies (ev):
-16.1548 -9.2759 -8.5836 -8.4322 -8.1356 -5.4053 -5.2847 -4.3808
-3.1993 -1.6227 -1.3406 -0.2891 0.9192 1.7064 1.9327 1.9440
2.1577 2.4106 3.2326 4.3954 6.1901 6.2488 9.0642 9.4312
9.6682 9.8856 10.3985 10.7562 11.0075 11.1996
k = 0.0851 0.0000 0.0852 band energies (ev):
-16.1548 -9.2759 -8.5836 -8.4322 -8.1356 -5.4053 -5.2847 -4.3808
-3.1993 -1.6227 -1.3406 -0.2891 0.9192 1.7064 1.9327 1.9440
2.1577 2.4106 3.2326 4.3954 6.1901 6.2488 9.0642 9.4312
9.6682 9.8856 10.3985 10.7562 11.0075 11.1996
k = 0.0851 0.0844 0.0868 band energies (ev):
-16.1551 -9.1302 -8.6444 -8.3290 -8.1322 -5.5284 -5.3733 -5.3521
-3.1706 -1.3636 -1.3341 0.7694 1.1609 1.2786 2.3400 2.4897
2.8737 3.1303 3.2507 5.2310 5.6486 5.6692 5.7379 7.9788
9.5500 10.3074 10.3671 10.8311 10.9558 11.2360
k = 0.0859 0.0000-0.0008 band energies (ev):
-16.1631 -9.4865 -8.7279 -8.1480 -8.0057 -5.4169 -5.2894 -3.3596
-3.2850 -1.7260 -1.4660 -0.6090 -0.2928 1.4392 2.0824 2.1493
2.2959 2.3790 2.4929 3.6095 6.6896 8.0061 8.9455 9.2689
9.8325 9.9480 10.2056 10.4562 10.6900 10.7047
k = 0.0859 0.0860-0.0008 band energies (ev):
-16.1573 -9.1920 -8.8437 -8.2186 -8.1544 -5.3513 -5.3375 -4.3814
-3.2812 -1.4516 -1.3388 -0.4571 1.2348 1.3924 1.6737 2.0554
2.1614 2.5034 3.2539 4.5370 6.2084 6.3008 8.9160 9.6300
9.9223 10.2156 10.4509 10.6252 10.7257 10.9057
k = 0.0851 0.0000 0.0852 band energies (ev):
-16.1548 -9.2759 -8.5836 -8.4322 -8.1356 -5.4053 -5.2847 -4.3808
-3.1993 -1.6227 -1.3406 -0.2891 0.9192 1.7064 1.9327 1.9440
2.1577 2.4106 3.2326 4.3954 6.1901 6.2488 9.0642 9.4312
9.6682 9.8856 10.3985 10.7562 11.0075 11.1996
k =-0.0008 0.0000 0.0860 band energies (ev):
-16.1764 -9.2478 -8.7785 -8.6308 -7.7734 -5.4536 -5.2865 -3.3951
-3.2863 -1.3966 -1.3517 -0.4702 -0.3304 1.6209 1.6286 1.7430
2.2131 2.5520 2.5681 3.4180 6.5894 8.1069 9.2604 9.3261
10.1595 10.3189 10.5113 10.5618 10.5656 10.9943
k = 0.0000 0.0860 0.0000 band energies (ev):
-16.1594 -9.1281 -9.0788 -8.3385 -7.8959 -5.3093 -5.2758 -3.3780
-3.2903 -1.6186 -1.5051 -0.5943 -0.2256 1.3927 1.8940 1.9723
2.3709 2.4870 2.6066 3.5379 6.6428 8.9229 9.1457 9.1749
9.5216 10.3483 10.4874 10.6839 10.7733 11.0121
k =-0.0008 0.0876 0.0844 band energies (ev):
-16.1557 -9.1386 -8.6827 -8.3803 -8.2754 -5.2940 -5.2708 -4.3920
-3.4149 -1.5438 -1.4580 -0.1643 1.1437 1.9244 1.9754 2.1061
2.1535 2.3857 2.9552 4.3683 6.1700 6.1924 8.6814 9.6001
9.7552 9.8456 9.9912 10.1831 10.6783 10.9994
highest occupied, lowest unoccupied level (ev): 5.2525 5.6387
Writing output data file b3lyp.save
init_run : 3.58s CPU 3.60s WALL ( 1 calls)
electrons : 106.97s CPU 107.71s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.09s CPU 0.09s WALL ( 1 calls)
Called by electrons:
c_bands : 106.97s CPU 107.71s WALL ( 1 calls)
v_of_rho : 0.08s CPU 0.08s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.14s CPU 0.14s WALL ( 28 calls)
cegterg : 96.69s CPU 97.32s WALL ( 55 calls)
Called by *egterg:
h_psi : 59.77s CPU 60.11s WALL ( 890 calls)
g_psi : 0.64s CPU 0.64s WALL ( 807 calls)
cdiaghg : 5.01s CPU 5.03s WALL ( 835 calls)
Called by h_psi:
add_vuspsi : 8.09s CPU 8.13s WALL ( 890 calls)
General routines
calbec : 8.46s CPU 8.51s WALL ( 890 calls)
fft : 0.02s CPU 0.03s WALL ( 10 calls)
fftw : 39.20s CPU 39.41s WALL ( 24652 calls)
davcio : 0.00s CPU 0.04s WALL ( 28 calls)
Parallel routines
fft_scatter : 2.18s CPU 2.20s WALL ( 24662 calls)
PWSCF : 1m50.99s CPU 1m51.76s WALL
This run was terminated on: 14:30:22 24Jul2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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