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 <[email protected]>
> 发送时间: 2016年8月5日 星期五
> 收件人: [email protected]
> 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
> [email protected]
> http://pwscf.org/mailman/listinfo/pw_forum
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
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.
=------------------------------------------------------------------------------=
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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