GW runtime error

[Stephan]

Hello,
I try to calculate GW corrections and at the end of the run I receive the error message:


At line 119 of file io_elemental.f90 (unit = 41, file = './SAVE//db.em1d')
Fortran runtime error: End of file
At line 119 of file io_elemental.f90 (unit = 41, file = './SAVE//db.em1d')
Fortran runtime error: End of file
At line 119 of file io_elemental.f90 (unit = 41, file = './SAVE//db.em1d')
Fortran runtime error: End of file
At line 119 of file io_elemental.f90 (unit = 41, file = './SAVE//db.em1d')
Fortran runtime error: End of file
--------------------------------------------------------------------------
mpirun has exited due to process rank 0 with PID 12502 on
node QuanCal exiting without calling "finalize". This may
have caused other processes in the application to be
terminated by signals sent by mpirun (as reported here).


Is this because of the double slash // in the code? Or do I have to look for another problem?

Thanks and regards

[martinspenke]

Dear Stephan,

Did you compile the code with gfortran ?

Bests
Martin

[Daniele Varsano]

Dear Stephan,
it looks that for some reason the calculation of the screening was not complete and you have corrupted files.
Yes please post your inputs and reports and standard ouptuts if your calculation, so we can have a look.
Best,
Daniele

[Stephan]

Dear Martin and Daniele,

first of all: Yes I compiled with gfortran. Here is my configuration report:

#
# [VER] 3.4.1 r.3187
#
# [SYS] linux@x86_64
# [SRC] /home/pi1/Desktop/Simulation/yambo-3.4.1-rev61
# [BIN] /home/pi1/Desktop/Simulation/yambo-3.4.1-rev61/bin
# [FFT] FFTW Fast Fourier transform
#
# [ ] Double precision
# [X] Redundant compilation
# [X] MPI
# [ ] OpenMP
# [X] PW (5.0) support
# [ ] ETSF I/O support
# [ ] SCALAPACK
# [ ] NETCDF/HDF5/Large Files
# [XX ] Built-in BLAS/LAPACK/LOCAL
#
# [ CPP ] gcc -E -P
# [ C ] gcc -g -O2 -D_C_US -D_FORTRAN_US
# [MPICC] mpicc -g -O2 -D_C_US -D_FORTRAN_US
# [ F90 ] gfortran -O3 -mtune=native
# [MPIF ] mpif90 -O3 -mtune=native
# [ F77 ] gfortran -O3 -mtune=native
# [Cmain]
# [NoOpt] -O0 -mtune=native
#
# [ MAKE ] make
# [EDITOR] vim
#

My report file looks like this (it's too big to upload):

::: ::: ::: :::: :::: ::::::::: ::::::::
:+: :+: :+: :+: +:+:+: :+:+:+ :+: :+: :+: :+:
+:+ +:+ +:+ +:+ +:+ +:+:+ +:+ +:+ +:+ +:+ +:+
+#++: +#++:++#++: +#+ +:+ +#+ +#++:++#+ +#+ +:+
+#+ +#+ +#+ +#+ +#+ +#+ +#+ +#+ +#+
#+# #+# #+# #+# #+# #+# #+# #+# #+#
### ### ### ### ### ######### ########

GPL Version 3.4.1 Revision 3187
http://www.yambo-code.org

YAMBO@QuanCal x 004 CPUs * 06/25/2015 11:14

[01] Files & I/O Directories
============================

CORE databases in .
Additional I/O in .
Communications in .
Input file is yambo.in
Report file is ./r_em1d_HF_and_locXC_gw0_02
Log file is ./l_em1d_HF_and_locXC_gw0_02

[RD./SAVE//s.db1]-------------------------------------------
Bands : 80
K-points : 288
G-vectors [RL space]: 336209
Components [wavefunctions]: 42067
Symmetries [spatial]: 16
Spinor components : 1
Spin polarizations : 1
Temperature [ev]: 0.02585
Electrons : 52.00000
WF G-vectors : 48202
Max atoms/species : 2
No. of atom species : 3
Magnetic symmetries : no
- S/N 007005 --------------------------- v.03.04.01 r.3187 -

[02] CORE Variables Setup
=========================


[02.01] Unit cells
==================

Unit cell is Unknown

... containing 1Ca2Fe2As atoms

... with scaling factors [a.u.]: 11.08324 11.08324 11.08324

Direct Lattice(DL) unit cell [iru / cc(a.u.)]
A1 = 0.330094 -0.330094 1.000000 3.658510 -3.658510 11.08324
A2 = 0.330094 0.330094 1.000000 3.658510 3.658510 11.08324
A3 =-0.330094 -0.330094 1.000000 -3.658510 -3.658510 11.08324

DL volume [au]: 593.3832

Reciprocal Lattice(RL) unit cell [iku / cc]
B1 = 1.514721 -1.514721 0.000000 0.858708 -0.858708 0.000000
B1 = 0.000000 1.514721 0.500000 0.000000 0.858708 0.283454
B1 =-1.514721 0.000000 0.500000 -0.858708 0.000000 0.283454


[02.02] Symmetries
==================

DL (S)ymmetries [cc]
[S1] 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000
[S2]-1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 1.000000
[S3]-1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000
[S4] 1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000
[S5] 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000
[S6] 0.000000 -1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000
[S7] 0.000000 -1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000
[S8] 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 1.000000
[S9]-1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000
[S10] 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000
[S11] 1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 1.000000
[S12]-1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000
[S13] 0.000000 -1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 1.000000
[S14] 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000
[S15] 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000
[S16] 0.000000 -1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000

[SYMs] K-space Time-reversal not included
[SYMs] Spatial inversion 9 is a symmetry
[SYMs] Group table built correctly

[02.03] RL shells
=================

Shells, format: [S#] G_RL(mHa)

[S14318]:270549(0.4500E+6) [S14317]:270525(0.4500E+6) [S14316]:270509(0.4500E+6) [S14315]:270477(0.
[S14314]:270445(0.4500E+6) [S14313]:270429(0.4499E+6) [S14312]:270413(0.4499E+6) [S14311]:270389(0.
[S14310]:270373(0.4499E+6) [S14309]:270357(0.4499E+6) [S14308]:270341(0.4499E+6) [S14307]:270309(0.
[S14306]:270293(0.4498E+6) [S14305]:270261(0.4498E+6) [S14304]:270245(0.4497E+6) [S14303]:270229(0.
[S14302]:270213(0.4497E+6) [S14301]:270181(0.4496E+6) [S14300]:270165(0.4496E+6) [S14299]:270149(0.
[S14298]:270133(0.4496E+6) [S14297]:270117(0.4495E+6) [S14296]:270101(0.4495E+6) [S14295]:270085(0.
[S14294]:270077(0.4494E+6) [S14293]:270045(0.4494E+6) [S14292]:270021(0.4494E+6) [S14291]:269997(0.
...
[S12]:63( 1635.) [S11]:55( 1475.) [S10]:51( 1446.) [S9]:49( 1380.)
[S8]:41( 1373.) [S7]:33( 898.0726) [S6]:25( 737.3799) [S5]:21( 730.2484)
[S4]:13( 642.7708) [S3]:11( 408.8631) [S2]:3( 160.6927) [S1]:1( 0.000000)

[02.04] K-grid lattice
======================

Compatible Grid is 3D
B1 [rlu]= -0.06667 -0.06667 -0.06667
B2 = -0.06667 0.00000 -0.06667
B3 = 0.06667 0.06667 0.00000
Grid dimensions : 15 15 15
K lattice UC volume [au]:0.1239E-3

[02.05] Energies [ev] & Occupations
===================================

Fermi Level [ev]: 11.18242
Electronic Temp. [ev K]: 0.2585E-1 300.0
Bosonic Temp. [ev K]: 0.2585E-1 300.0
El. density [cm-3]: 0.591E+24
States summary : Full Metallic Empty
0001-0023 0024-0028 0029-0080

[WARNING]Metallic system
N of el / N of met el: 52.00000 5.72520
Average metallic occ.: 1.145040
X BZ K-points : 3375

Energy unit is electronVolt [eV]

*X* K [1] : 0.000000 0.000000 0.000000 (cc ) * Comp.s 42009 * weight 0.2963E-3
0.000000 0.000000 0.000000 (iku)
E -86.52992 -86.51170 -52.68043 -52.68043 -52.58960 -52.58960 -52.55796 -52.53618
E -42.36265 -22.72069 -22.72069 -22.67196 -12.75647 -10.77727 -6.00237 -3.48050
E -3.32967 -3.32967 -2.30604 -2.30604 -2.19326 -0.92507 -0.70378 0.09992
E 0.09992 0.14362 0.80328 0.83024 2.10135 2.10135 2.31060 3.28559
E 3.753155 4.047315 4.549002 4.549002 4.739951 4.929842 7.808023 8.926133
E 9.08555 9.08555 9.76267 9.76267 12.21972 12.68615 12.77577 12.77577
E 12.89582 13.71584 14.06132 15.07476 16.71588 17.54826 18.11416 18.11416
E 18.46591 18.46591 20.82401 24.07036 24.39939 24.60834 24.60834 24.99492
E 25.36424 25.36424 26.01915 27.03868 28.06098 28.06098 28.41952 29.20802
E 29.20802 29.41432 29.64217 29.65393 30.38007 31.05653 31.05653 32.51368


....
.....
.....
....
XC HF and DFT [eV] @ K [288] (iku): 1.413740 0.000000 0.000000
<14|HF|14> = -17.83077 0.1282E-7 <14|DFT|14> = -11.63938 0.6376E-8
<15|HF|15> = -14.73131 -.1011E-7 <15|DFT|15> = -12.31422 -.5169E-8
<16|HF|16> = -14.48380 0.2290E-8 <16|DFT|16> = -12.66740 -.7740E-8
<17|HF|17> = -14.94398 -.1178E-8 <17|DFT|17> = -13.88083 -.2911E-8
<18|HF|18> = -15.28321 -.3293E-8 <18|DFT|18> = -14.27635 -.1167E-7
<19|HF|19> = -13.97771 0.597E-09 <19|DFT|19> = -12.17193 -.1013E-7
<20|HF|20> = -14.20497 0.2542E-8 <20|DFT|20> = -12.49886 0.6857E-8
<21|HF|21> = -13.75848 0.1440E-8 <21|DFT|21> = -14.77172 -.1086E-8
<22|HF|22> = -13.03338 -.4573E-8 <22|DFT|22> = -14.63341 -.888E-09
<23|HF|23> = -10.79175 0.1042E-7 <23|DFT|23> = -12.01774 -.3117E-8
<24|HF|24> = -11.65043 -.1949E-8 <24|DFT|24> = -16.59735 0.8368E-7
<25|HF|25> = -11.48709 -.2356E-8 <25|DFT|25> = -16.01662 -.4286E-8
<26|HF|26> = -10.78265 0.250E-09 <26|DFT|26> = -15.48254 -.1075E-7
<27|HF|27> = -10.21399 0.1428E-8 <27|DFT|27> = -14.52617 -.1013E-7
<28|HF|28> = -10.52488 -.412E-09 <28|DFT|28> = -17.78116 -.9400E-8
<29|HF|29> = -6.634871 -.146E-09 <29|DFT|29> = -13.12740 0.2891E-7
<30|HF|30> = -8.257947 0.643E-09 <30|DFT|30> = -14.41672 0.1236E-7
<31|HF|31> = -8.261642 0.313E-09 <31|DFT|31> = -14.40970 0.7872E-8
<32|HF|32> = -6.453410 -.452E-09 <32|DFT|32> = -12.29982 0.7264E-8
<33|HF|33> = -6.448024 -.614E-09 <33|DFT|33> = -13.89846 -.1243E-7
<34|HF|34> = -6.372234 0.151E-09 <34|DFT|34> = -12.59303 0.6610E-8
<35|HF|35> = -6.146338 -.833E-10 <35|DFT|35> = -12.76955 0.5064E-8
<36|HF|36> = -7.178423 -.549E-10 <36|DFT|36> = -14.44441 0.2175E-8
<37|HF|37> = -6.102602 -.392E-09 <37|DFT|37> = -12.33087 0.4552E-8
<38|HF|38> = -5.011278 0.425E-09 <38|DFT|38> = -9.633569 -.1350E-7
<39|HF|39> = -6.349826 -.197E-09 <39|DFT|39> = -12.76545 0.3657E-8
<40|HF|40> = -5.169355 -.410E-09 <40|DFT|40> = -10.23722 -.3900E-8
<41|HF|41> = -5.777095 -.129E-09 <41|DFT|41> = -11.80916 -.1969E-8
<42|HF|42> = -5.149503 -.162E-09 <42|DFT|42> = -12.12778 0.1058E-7

[WR./SAVE//db.HF_and_locXC]---------------------------------
Brillouin Zone Q/K grids (IBZ/BZ): 288 3375 288 3375
RL vectors (WF): 755
Coulomb cutoff potential :none
Electronic Temperature [K]: 300.0000
Bosonic Temperature [K]: 300.0000
Green`s function wavefunctions :Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
Total number of QP states : 8352
Exchange RL vectors : 505
Exchange summation bands : 28
RIM RL components :0
RIM random points :0
- S/N 007005 --------------------------- v.03.04.01 r.3187 -

CpuTiming [Min/Max/Average]: 14h-36m-16s/14h-36m-23s/14h-36m-20s

[05] Dynamical Dielectric Matrix
================================

[RD./SAVE//db.dipoles]--------------------------------------
Brillouin Zone Q/K grids (IBZ/BZ): 288 3375 288 3375
*WRN* RL vectors (WF): 48211
Electronic Temperature [K]: 300.0000
Bosonic Temperature [K]: 300.0000
X band range : 1 80
X e/h energy range [ev]:-1.000000 -1.000000
Metallic bands : 28
Filled bands : 23
RL vectors in the sum : 48211
[r,Vnl] included :yes
Transitions ordered :yes
Using shifted grids :no
Field momentum norm :0.1000E-4
Wavefunctions :Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
- S/N 007005 --------------------------- v.03.04.01 r.3187 -

[X/K] Drude contribution @[ev]: 2.541677 0.371953
[X/K] Drude reference freq. for w=0 is [eV]:0.312E-40
[X-CG] R(p) Tot o/o(of R) : 63688 803122 100
[FFT-X] Mesh size: 20 20 20

[WR./SAVE//db.em1d]-----------------------------------------
Brillouin Zone Q/K grids (IBZ/BZ): 288 3375 288 3375
RL vectors (WF): 755
Coulomb cutoff potential :none
Electronic Temperature [K]: 300.0000
Bosonic Temperature [K]: 300.0000
Dyn. dielectric f. energies :Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
wavefunctions :Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
Global Gauge :length
X matrix size : 401
X band range : 14 42
X e/h energy range [ev]:-1.000000 -1.000000
X Time ordering :c
X xc-Kernel :none
X Drude frequency : 2.541677 0.371953
X poles [o/o]: 100.0000
Rl vectors in the sum : 755
[r,Vnl] included :yes
Field direction :0.1000E-4 0.000 0.000
BZ energy Random IM :no
BZ energy RIM points :0
:: Current Q-pt index : 1
:: X energy range [ev]: 0.00000 24.69861
:: X damping range [ev]: 0.10000 0.10000
:: Number of frequencies : 100
- S/N 007005 --------------------------- v.03.04.01 r.3187 -

CpuTiming [Min/Max/Average]: 12m-03s/12m-06s/12m-05s

[06] Dyson equation: Newton solver
==================================

[Newton] SC iterations :0


[06.01] G0W0 on the real axis
=============================

[GW] Bands range : 14 42
[GW] G damping [ev]: 0.10000

QP @ K 001 - 288 : b 014 - 042

[FFT-Sc] Mesh size: 20 20 20



EOF



The l-file and the input file you may find in the attachment.

Thanks and regards

Stephan

[Daniele Varsano]

Dear Stephan,
the problem is due to that you are calculating the screening for 1 q points only:

% QpntsRXd
1 | 1 |

while you have 288 Kpoints and I do not now many q points to integrate the Bz.
In order to perform the integrations over the Bz needed in the GW you need to calculate the \eps_GG'(q) for each q point (that should be the default in input).
Using the same resources (4 cpu) you are using now your calculations the computation time will be very large (about 11min for each q point).

Beside that: please note that you are calculating QP corrections for a lot of states (more than 8 thousands and this is the reason for the large cpu time to caluclate the HF correction) do you need all these states?

Best,
Daniele

[Stephan]

Hi Daniele,
thank you for your reply. In the end I want to calculate the dielectric function in RPA with Quasiparticle energies (RPA-GW).
Therefore I produce the QP-database. If I want to reduce the number of QP I suppose it is the best idea to keep the number of k-points and to reduce the number of involved bands, right?

Thanks and Regards
Stephan

[Daniele Varsano]

Dear Stephan,
I do not know the system you are studying, generally RPA+GW it is not a good approximation for optical spectra in presence of excitons.
Contrary in metals a simple RPA could be satisfactory, in any case in order to correct the energy levels to be used in RPA, a solution to try is
to look for few bands and see if you can then interpolate the corrections for the other bands you need to include in the RPA.
IN order to that you can use the variable"

Code: Select all

% XfnQP_E
 0.000000 | 1.000000 | 1.000000 |        # [EXTQP Xd] E parameters  (c/v) eV|adim|adim
%

where the first number is the scissor to be applied to the gap and other two are the stretching or shrinking of valence and conduction bands.
Best,
Daniele