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[Masao ARAI <ARAI.Masao@nims.go.jp>]

Thank you for your reply.

The attached file is diffs of input and output files.

The diff of log files(standard output) is rather lengthy and I hesitate 
to send it to this forum.
I found important difference in the log file.

In the log file, the a2f is printed out.

# from telphon_4.log (the orignal one).

a2f function integrated over the FS
 -1.2425615382361275E-003   5.5856619799650815E-015
 -1.2344008351670974E-003   4.7504902128492486E-013
 -1.2262401320980676E-003   2.8959337467023163E-011
 -1.2180794290290375E-003   1.2653924328151045E-009
 -1.2099187259600075E-003   3.9632207329886580E-008
 -1.2017580228909777E-003   8.8972891831270235E-007
 -1.1935973198219476E-003   1.4317050889120743E-005
 -1.1854366167529176E-003   1.6513375172743716E-004
 -1.1772759136838875E-003   1.3652259797961599E-003
 -1.1691152106148575E-003   8.0902074403090207E-003
 -1.1609545075458279E-003   3.4363800398760631E-002
#####


with the nqpath=2, the output changes to

# from telphon_7.log

 a2f function integrated over the FS
 -1.0928984516935523E-003   1.6360123454964826E-002
 -1.0851128440795163E-003   1.7257610051747374E-002
 -1.0773272364654800E-003   6.2439789275406952E-002
 -1.0695416288514441E-003   0.1972852067909468
 -1.0617560212374080E-003   0.4633722535761747
 -1.0539704136233718E-003   0.8039712216066743
 -1.0461848060093357E-003    1.030218267917032
 -1.0383991983952998E-003   0.9749735602192310
 -1.0306135907812637E-003   0.6814455821048614
 -1.0228279831672276E-003   0.3517589109965358
#####

I will try the newer version.

Best regrads
Masao Arai

> Hello,
>
> no this is not normal at all: the qpath variable is only used (I've 
> just checked on 5.4.2) for the phonon line widths and nesting 
> factor... Could you do a diff of your two input and output/log files 
> (with 7 and 2 qpath respectively), and send them to forum? I suspect 
> something else has changed in your input. You might also try with 
> 5.4.x to see if a bug was removed.
>
> Matthieu

--- telphon_4.in        2007-06-21 09:51:25.000000000 +0900
+++ telphon_7.in        2007-06-21 10:26:13.000000000 +0900
@@ -3,15 +3,10 @@
 
 # Path in reciprocal space along which the phonon linewidths
 #  and band structure will be calculated
-nqpath 7
+nqpath 2
 qpath
  0.0 0.0 0.0
  1/2 1/2 0.0
- 1   1   1
- 1/2 1/2 1/2
- 1/2 1/2 0.0
- 1/2 3/4 1/4
- 1/2 1/2 1/2
 
 # Coulomb pseudopotential parameter
 mustar 0.136
--- telphon_4.out       2007-06-21 09:52:16.000000000 +0900
+++ telphon_7.out       2007-06-21 10:26:29.000000000 +0900
@@ -41,15 +41,10 @@
    elphsmear    0.100000E-01
     a2fsmear    0.200000E-04
       mustar    0.136000E+00
-      nqpath         7
+      nqpath         2
        qpath
                 0.000000E+00     0.000000E+00     0.000000E+00
                 0.500000E+00     0.500000E+00     0.000000E+00
-                0.100000E+01     0.100000E+01     0.100000E+01
-                0.500000E+00     0.500000E+00     0.500000E+00
-                0.500000E+00     0.500000E+00     0.000000E+00
-                0.500000E+00     0.750000E+00     0.250000E+00
-                0.500000E+00     0.500000E+00     0.500000E+00
     telphint         1
  Smeared weight integration for elphon
  First list of wavevector (reduced coord.) :
@@ -61,7 +56,7 @@
 
  read the DDB information and perform some checks
 
--begin at tcpu      0.024  and twall      0.024 sec
+-begin at tcpu      0.023  and twall      0.023 sec
 
  Real(R)+Recip(G) space primitive vectors, cartesian coordinates 
(Bohr,Bohr^-1):
  R(1)=  0.0000000  3.7500000  3.7500000  G(1)= -0.1333333  0.1333333  
0.1333333
@@ -75,7 +70,7 @@
 
  Dielectric Tensor and Effective Charges
 
--begin at tcpu      0.031  and twall      0.032 sec
+-begin at tcpu      0.031  and twall      0.031 sec
 
  Metallic case : effective charges are set to 0
 
@@ -83,7 +78,7 @@
 
  Calculation of the interatomic forces
 
--begin at tcpu      0.032  and twall      0.032 sec
+-begin at tcpu      0.031  and twall      0.031 sec
        Homogeneous q point set in the B.Z.
  Grid q points  :        8
   1)   0.00000000E+00  0.00000000E+00  0.00000000E+00
@@ -123,52 +118,22 @@
        2       -9.500984E-04    7.782354E-06    9.640177E-02
        3        1.830508E-03    1.182460E-04    3.945977E-01
 
- Q point =    0.000000E+00    0.000000E+00    0.000000E+00
- Mode number    Frequency (Ha)  Linewidth (Ha)  Lambda(q,n)
-       1        0.000000E+00    4.337039E-10    0.000000E+00
-       2        0.000000E+00    4.337039E-10    0.000000E+00
-       3        0.000000E+00    4.337039E-10    0.000000E+00
-
- Q point =    5.000000E-01    5.000000E-01    5.000000E-01
- Mode number    Frequency (Ha)  Linewidth (Ha)  Lambda(q,n)
-       1       -1.129601E-03    2.303745E-05    2.018809E-01
-       2       -1.129575E-03    2.303745E-05    2.018904E-01
-       3        1.231081E-03    9.676986E-06    7.139673E-02
-
- Q point =    5.000000E-01    5.000000E-01    0.000000E+00
- Mode number    Frequency (Ha)  Linewidth (Ha)  Lambda(q,n)
-       1       -9.501001E-04    7.782354E-06    9.640144E-02
-       2       -9.500984E-04    7.782354E-06    9.640177E-02
-       3        1.830508E-03    1.182460E-04    3.945977E-01
-
- Q point =    5.000000E-01   -2.500000E-01    2.500000E-01
- Mode number    Frequency (Ha)  Linewidth (Ha)  Lambda(q,n)
-       1       -7.899782E-04    1.318316E-05    2.362113E-01
-       2       -1.611518E-04    4.302582E-05    1.852550E+01
-       3        9.510717E-04    3.857234E-05    4.768268E-01
-
- Q point =    5.000000E-01    5.000000E-01    5.000000E-01
- Mode number    Frequency (Ha)  Linewidth (Ha)  Lambda(q,n)
-       1       -1.129601E-03    2.303745E-05    2.018809E-01
-       2       -1.129575E-03    2.303745E-05    2.018904E-01
-       3        1.231081E-03    9.676986E-06    7.139673E-02
-
  Superconductivity : isotropic evaluation of parameters from electron-phonon 
coupling.
 
- mka2f: isotropic lambda =     9.712434E+00
- mka2f: lambda <omega^2> =     8.727958E-07
- mka2f: lambda <omega^3> =     7.156230E-10
- mka2f: lambda <omega^4> =     7.722383E-13
- mka2f: lambda <omega^5> =     9.390175E-16
- mka2f: omegalog  =     1.735690E-04 (Ha)     5.480870E+01 (Kelvin)
+ mka2f: isotropic lambda =     9.687293E+00
+ mka2f: lambda <omega^2> =     8.407138E-07
+ mka2f: lambda <omega^3> =     6.793733E-10
+ mka2f: lambda <omega^4> =     7.312731E-13
+ mka2f: lambda <omega^5> =     8.927165E-16
+ mka2f: omegalog  =     1.727274E-04 (Ha)     5.454294E+01 (Kelvin)
  mka2f: input mustar =     1.360000E-01
- mka2f: MacMillan Tc =     4.053202E-05 (Ha)     1.279898E+01 (Kelvin)
+ mka2f: MacMillan Tc =     4.032099E-05 (Ha)     1.273235E+01 (Kelvin)
 
 
================================================================================
 
  Treat the first list of vectors
 
--begin at tcpu      6.142  and twall      6.142 sec
+-begin at tcpu      4.736  and twall      4.736 sec
  
   Phonon wavevector (reduced coordinates) :  0.00000  0.00000  0.00000
  Phonon energies in Hartree :
@@ -205,6 +170,6 @@
 
 
================================================================================
 
-+Total cpu time      6.144  and wall time      6.144 sec
++Total cpu time      4.738  and wall time      4.738 sec
 
  anaddb : the run completed succesfully.