[Pw_forum] Raman calculation using gamma point
Gana Natarajan
gn203 at hermes.cam.ac.uk
Thu Apr 14 11:34:55 CEST 2005
Hello,
I am trying to calculate the Raman spectrum using the 2n+1 method for a
small molecule with only the gamma point for k-point sampling.
There are two problems. First the nscf calculation with 'raman' as the
keyword assumes there are 7 kpoints even though I specified only the
gamma point in the input file.
Secondly, the raman code exits with this error
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from phq_readin : error # 1
cannot start from pw.x data file using Gamma-point tricks
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Gana
Here are the output files:
Program RAMAN v.2.1.1 starts ...
Today is 14Apr2005 at 10:32: 5
**********************************************
* Calculation of the Raman tensor by using *
* the 2n+1 theorem *
**********************************************
Reading file as4s4.save ...
read complete
Reading file as4s4.save ...
read complete
nbndx = 22 nbnd = 22 natomwfc = 32 npwx = 33438
nelec = 44.00 nkb = 32 ngl = 2114
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from phq_readin : error # 1
cannot start from pw.x data file using Gamma-point tricks
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
2
-----------------------------------------------------------
nscf output:
Program PWSCF v.2.1 starts ...
Today is 13Apr2005 at 18:43:46
Ultrasoft (Vanderbilt) Pseudopotentials
Current dimensions of program pwscf are:
ntypx =10 npk =40000 lmax = 3
nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
gamma-point specific algorithms are used
bravais-lattice index = 1
lattice parameter (a_0) = 25.0000 a.u.
unit-cell volume = 15625.0000 (a.u.)^3
number of atoms/cell = 8
number of atomic types = 2
kinetic-energy cutoff = 40.0000 Ry
charge density cutoff = 160.0000 Ry
convergence threshold = 1.0E-10
beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
iswitch = 0
celldm(1)= 25.000000 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 a_0)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PSEUDO 1 is As zval = 5.0 lmax= 1 lloc= 0
(in numerical form: 525 grid points, xmin = 0.00, dx = 0.0000)
PSEUDO 2 is S zval = 6.0 lmax= 1 lloc= 0
(in numerical form: 475 grid points, xmin = 0.00, dx = 0.0000)
atomic species valence mass pseudopotential
As 5.00 74.92000 As( 1.00)
S 6.00 32.06500 S ( 1.00)
No symmetry!
Cartesian axes
site n. atom positions (a_0 units)
1 As tau( 1) = ( -1.1310585 -0.6149882 1.1713734
)
2 As tau( 2) = ( 1.6439121 0.6762321 -0.4021337
)
3 As tau( 3) = ( -1.1310684 1.9674461 1.1713849
)
4 As tau( 4) = ( -0.4302165 0.6762313 -1.9404116
)
5 S tau( 5) = ( 1.0481002 -0.9552012 0.9718893
)
6 S tau( 6) = ( -1.5723807 -0.9552379 -0.9719943
)
7 S tau( 7) = ( 1.0480726 2.3077438 0.9718671
)
8 S tau( 8) = ( -1.5723607 2.3077740 -0.9719750
)
number of k points= 7
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
k( 2) = ( 0.0010000 0.0000000 0.0000000), wk = 0.0000000
k( 3) = ( 0.0000000 0.0010000 0.0000000), wk = 0.0000000
k( 4) = ( 0.0000000 0.0000000 0.0010000), wk = 0.0000000
k( 5) = ( -0.0010000 0.0000000 0.0000000), wk = 0.0000000
k( 6) = ( 0.0000000 -0.0010000 0.0000000), wk = 0.0000000
k( 7) = ( 0.0000000 0.0000000 -0.0010000), wk = 0.0000000
G cutoff = 2533.0296 ( 267069 G-vectors) FFT grid: (108,108,108)
nbndx = 88 nbnd = 22 natomwfc = 32 npwx = 33438
nelec = 44.00 nkb = 32 ngl = 2114
The initial potential is read from file as4s4.pot
Starting wfc are atomic
total cpu time spent up to now is 51.85 secs
Band Structure Calculation
Davidson diagonalization with overlap
WARNING: 21 eigenvalues not converged
WARNING: 10 eigenvalues not converged
WARNING: 2 eigenvalues not converged
WARNING: 1 eigenvalues not converged
WARNING: 1 eigenvalues not converged
WARNING: 1 eigenvalues not converged
WARNING: 6 eigenvalues not converged
WARNING: 6 eigenvalues not converged
WARNING: 5 eigenvalues not converged
WARNING: 5 eigenvalues not converged
WARNING: 5 eigenvalues not converged
WARNING: 5 eigenvalues not converged
ethr = 2.27E-13, avg # of iterations = 43.0
total cpu time spent up to now is 939.50 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 band energies (ev):
-81.7281 -69.8032 -69.5652 -68.7499 -68.3035 -58.5941 -57.4439 -56.4295
-55.0232 -53.6798 -52.0498 -51.7376 -51.3685 -50.7285 -50.6942 -46.5119
-46.4414 -45.5423 -41.8052 -41.6101 -41.4442 -41.1883
k = 0.0010 0.0000 0.0000 band energies (ev):
-81.8135 -69.9484 -69.6069 -68.7708 -68.2203 -58.5855 -57.5106 -56.4846
-54.8557 -53.6948 -52.0418 -51.7299 -51.3259 -50.6914 -50.6587 -46.5080
-46.4362 -45.5451 -41.8021 -41.5957 -41.4405 -41.1953
k = 0.0000 0.0010 0.0000 band energies (ev):
-81.6709 -69.8841 -69.5571 -68.7407 -68.3668 -58.6012 -57.4858 -56.4628
-54.9285 -53.6866 -52.0535 -51.7426 -51.4093 -50.7664 -50.7243 -46.5130
-46.4440 -45.5264 -41.8046 -41.6036 -41.4468 -41.1645
k = 0.0000 0.0000 0.0010 band energies (ev):
-81.7779 -69.8898 -69.5923 -68.7609 -68.2644 -58.5733 -57.4854 -56.4638
-54.9290 -53.6753 -52.0474 -51.7340 -51.3496 -50.7125 -50.6769 -46.5098
-46.4329 -45.5810 -41.8067 -41.6218 -41.4438 -41.0034
k =-0.0010 0.0000 0.0000 band energies (ev):
-81.6825 -69.7045 -69.5213 -68.7439 -68.3646 -58.6029 -57.3911 -56.3870
-55.1758 -53.6667 -52.0576 -51.7458 -51.4060 -50.7639 -50.7241 -46.5157
-46.4464 -45.5394 -41.8082 -41.6251 -41.4476 -41.0284
k = 0.0000-0.0010 0.0000 band energies (ev):
-81.8712 -69.7568 -69.5771 -68.7901 -68.1934 -58.5873 -57.4077 -56.4009
-55.1121 -53.6733 -52.0458 -51.7338 -51.3168 -50.6867 -50.6524 -46.5111
-46.4384 -45.5578 -41.8058 -41.6167 -41.4415 -41.0124
k = 0.0000 0.0000-0.0010 band energies (ev):
-81.6936 -69.7345 -69.5372 -68.7455 -68.3332 -58.6174 -57.4078 -56.4003
-55.1114 -53.6844 -52.0522 -51.7417 -51.3851 -50.7440 -50.7092 -46.5146
-46.4487 -45.5010 -41.8038 -41.5991 -41.4446 -40.9939
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.14042728 0.15921601 1.09357842
atom 2 type 1 force = 0.44830706 0.31380250 -0.05804306
atom 3 type 1 force = -0.17737579 -0.59532097 1.27554776
atom 4 type 1 force = -0.01787603 -0.06295173 0.15941767
atom 5 type 2 force = 0.44740274 -1.43268615 -1.10852928
atom 6 type 2 force = -2.51102577 -2.60073973 -0.45287883
atom 7 type 2 force = 0.44751222 1.63835904 -1.10916873
atom 8 type 2 force = 1.22262829 2.58032101 0.20007604
Total force = 5.714003 Total SCF correction = 0.000000
Writing file as4s4.save for program phonon
PWSCF : 16m 4.22s CPU time
init_run : 51.83s CPU
electrons : 887.65s CPU
forces : 7.56s CPU
electrons : 887.65s CPU
c_bands : 887.61s CPU
sum_band : 17.11s CPU
c_bands : 887.61s CPU
init_us_2 : 3.35s CPU ( 28 calls, 0.120 s avg)
cegterg : 884.36s CPU ( 18 calls, 49.131 s avg)
sum_band : 17.11s CPU
cegterg : 884.36s CPU ( 18 calls, 49.131 s avg)
h_psi : 758.70s CPU ( 326 calls, 2.327 s avg)
g_psi : 4.87s CPU ( 301 calls, 0.016 s avg)
overlap : 55.12s CPU ( 301 calls, 0.183 s avg)
cdiaghg : 1.10s CPU ( 308 calls, 0.004 s avg)
update : 64.89s CPU ( 301 calls, 0.216 s avg)
last : 29.36s CPU ( 55 calls, 0.534 s avg)
h_psi : 758.70s CPU ( 326 calls, 2.327 s avg)
init : 6.90s CPU ( 326 calls, 0.021 s avg)
add_vuspsi : 18.07s CPU ( 326 calls, 0.055 s avg)
General routines
cft3 : 0.71s CPU ( 3 calls, 0.236 s avg)
cft3s : 528.30s CPU ( 3855 calls, 0.137 s avg)
davcio : 2.25s CPU ( 46 calls, 0.049 s avg)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
Gana Natarajan
Room 225
Department of Chemistry
Lensfield Road
Cambridge CB2 1EW
United Kingdom
Tel: +44 -(01223) 336 532
Fax: +44- (01223) 336 362
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