Dear Giuseppe,
The error you are reporting is due to Environ being too picky. After
several people encountering this issue I realized that the check
that Environ does on the integral of the electronic density is too
tight. You can fix this by changing by hand the tolerance of this
test (is in the file src/environ_types.f90 subroutine
update_environ_electrons) you can change tol to 1.D-8 or you can
just comment out the last part of the subroutine where it performs
this check.
Thanks for reporting the issue. Hope this helps.
Best
Oliviero
Oliviero Andreussi
--
Assistant Professor
Department of Physics
University of North Texas
Email: [email protected]<mailto:[email protected]>
Phone: +1-(940)-369-5316
Skype: olivieroandreussi
Web: https://sites.google.com/site/olivieroandreussi
On Feb 2, 2019, at 12:10 PM, Giuseppe Mattioli
<[email protected]<mailto:[email protected]>>
wrote:
Dear Francesco
I've downloaded and installed the 6.3-tailored version of
environ-1.0 without problems, but when I try to use it with pw.x it
fails at the first scf step
Environ Module
==============
Plese cite
O. Andreussi, I. Dabo and N. Marzari, J. Chem. Phys. 136,
064102 (2012)
in publications or presentations arising from this work.
compensation onset threshold = 0.1000E-01
static permittivity = 78.30
epsilon calculation mode = electronic
surface tension in input (dyn/cm) = 50.00
surface tension in internal units = 0.6423E-04
external pressure in input (GPa) = -0.35
external pressure in inter. units = -0.2379E-04
Electrostatic Setup
-------------------
electrostatic problem to solve = generalized
numerical solver adopted = cg
type of auxiliary density adopted = none
type of core tool for poisson = fft
type of core tool for s(r) deriv = analytic
...
number of k points= 1 gaussian smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
Dense grid: 1130075 G-vectors FFT dimensions: ( 180, 180, 180)
Estimated max dynamical RAM per process > 138.27 MB
Estimated total dynamical RAM > 9.18 GB
Generating pointlists ...
new r_m : 0.0461 (alat units) 1.3823 (a.u.) for type 1
new r_m : 0.0250 (alat units) 0.7492 (a.u.) for type 2
new r_m : 0.0250 (alat units) 0.7492 (a.u.) for type 3
Initial potential from superposition of free atoms
starting charge 291.99815, renormalised to 292.00000
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine update_environ_electrons (1):
Missmatch in integrated electronic charge
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
QE 6.2.1 version instead runs the very same pw.x input (and the same
environ.in file) without any problem.
I can provide input files and PPs, if needed.
Thank you again
Giuseppe
Quoting Francesco Nattino
<[email protected]<mailto:[email protected]>>:
Dear Giuseppe,
The following Environ version should work with QE 6.3 (the original
1.0 version works with QE 6.2.X):
https://na01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgitlab.com%2Folivieroandreussi%2FEnviron%2Ftree%2Fv1.0-QE-6.3&data=02%7C01%7Coliviero.andreussi%40unt.edu%7Cf9c5ee828e0140ee992f08d68939d326%7C70de199207c6480fa318a1afcba03983%7C0%7C0%7C636847278815353356&sdata=pUwmud8XU3p27mB%2B9qOva90xMUCCCoIrceosXVJmD%2FQ%3D&reserved=0
Best,
Francesco Nattino
EPFL
On 2/1/19 17:09, Giuseppe Mattioli wrote:
Dear users and developers
I'm trying to patch the 6.3-backports version with environ 1.0. I'm
not using 6.3-backports out of caprice: there was an issue with
neb.x used with lda_plus_u a few months ago, that was fixed in such
version, so I can possibly update to the current unstable release,
if needed. Now I need to perform NEB simulations with my system
embedded in an implicit solvation environment, and I need therefore
to install the ENVIRON plug-in. However, all I obtain if I follow
the instructions and recompile the code (on marconi@cineca) is
mpiifort -O2 -assume byterecl -g -traceback -nomodule -fpp -D__DFTI
-D__MPI -D__FFTW -D__ENVIRON
-I/marconi/home/userexternal/gmattiol/knl/QE/6.3-backports//include
-I/marconi/home/userexternal/gmattiol/knl/QE/6.3-backports//FoX/finclude
-I/marconi/home/userexternal/gmattiol/knl/QE/6.3-backports//S3DE/iotk/include/ -I/cineca/prod/opt/compilers/intel/pe-xe-2017/binary/mkl/include -I/marconi/home/userexternal/gmattiol/knl/QE/6.3-backports//iotk/src -I/marconi/home/userexternal/gmattiol/knl/QE/6.3-backports//Modules -I/marconi/home/userexternal/gmattiol/knl/QE/6.3-backports//FFTXlib -I/marconi/home/userexternal/gmattiol/knl/QE/6.3-backports//LAXlib -I/marconi/home/userexternal/gmattiol/knl/QE/6.3-backports//UtilXlib -I/marconi/home/userexternal/gmattiol/knl/QE/6.3-backports//FoX/finclude -I../ELPA/src -c
tools_generate_functions.f90
tools_generate_functions.f90(44): error #6580: Name in only-list
does not exist. [NL]
USE gvect, ONLY : nl, nlm, ngm, gg, gstart
-------------------------------^
tools_generate_functions.f90(44): error #6580: Name in only-list
does not exist. [NLM]
USE gvect, ONLY : nl, nlm, ngm, gg, gstart
-----------------------------------^
tools_generate_functions.f90(59): error #6404: This name does not
have a type, and must have an explicit type. [NL]
auxg(nl(1:ngm)) = auxr(nl(1:ngm))
---------^
tools_generate_functions.f90(59): error #6514: Substring or array
slice notation requires CHARACTER type or array. [NL]
auxg(nl(1:ngm)) = auxr(nl(1:ngm))
---------^
tools_generate_functions.f90(59): error #7973: A numeric or LOGICAL
data type is required in this context. [NL]
auxg(nl(1:ngm)) = auxr(nl(1:ngm))
---------^
tools_generate_functions.f90(59): error #6514: Substring or array
slice notation requires CHARACTER type or array. [NL]
auxg(nl(1:ngm)) = auxr(nl(1:ngm))
---------------------------^
tools_generate_functions.f90(59): error #7973: A numeric or LOGICAL
data type is required in this context. [NL]
auxg(nl(1:ngm)) = auxr(nl(1:ngm))
---------------------------^
tools_generate_functions.f90(64): error #6514: Substring or array
slice notation requires CHARACTER type or array. [NL]
auxg(nl(1:ngm)) = auxg(nl(1:ngm)) * auxr(nl(1:ngm))
---------^
tools_generate_functions.f90(64): error #7973: A numeric or LOGICAL
data type is required in this context. [NL]
auxg(nl(1:ngm)) = auxg(nl(1:ngm)) * auxr(nl(1:ngm))
---------^
tools_generate_functions.f90(64): error #6514: Substring or array
slice notation requires CHARACTER type or array. [NL]
auxg(nl(1:ngm)) = auxg(nl(1:ngm)) * auxr(nl(1:ngm))
---------------------------^
tools_generate_functions.f90(64): error #7973: A numeric or LOGICAL
data type is required in this context. [NL]
auxg(nl(1:ngm)) = auxg(nl(1:ngm)) * auxr(nl(1:ngm))
---------------------------^
tools_generate_functions.f90(64): error #6514: Substring or array
slice notation requires CHARACTER type or array. [NL]
auxg(nl(1:ngm)) = auxg(nl(1:ngm)) * auxr(nl(1:ngm))
---------------------------------------------^
tools_generate_functions.f90(64): error #7973: A numeric or LOGICAL
data type is required in this context. [NL]
auxg(nl(1:ngm)) = auxg(nl(1:ngm)) * auxr(nl(1:ngm))
---------------------------------------------^
tools_generate_functions.f90(66): error #6404: This name does not
have a type, and must have an explicit type. [NLM]
IF ( gamma_only ) auxg(nlm(1:ngm)) = CMPLX( REAL(
auxg(nl(1:ngm)) ), -AIMAG( auxg(nl(1:ngm)) ) ,kind=DP)
---------------------------^
tools_generate_functions.f90(66): error #6514: Substring or array
slice notation requires CHARACTER type or array. [NLM]
IF ( gamma_only ) auxg(nlm(1:ngm)) = CMPLX( REAL(
auxg(nl(1:ngm)) ), -AIMAG( auxg(nl(1:ngm)) ) ,kind=DP)
---------------------------^
tools_generate_functions.f90(66): error #7973: A numeric or LOGICAL
data type is required in this context. [NLM]
IF ( gamma_only ) auxg(nlm(1:ngm)) = CMPLX( REAL(
auxg(nl(1:ngm)) ), -AIMAG( auxg(nl(1:ngm)) ) ,kind=DP)
---------------------------^
tools_generate_functions.f90(66): error #6514: Substring or array
slice notation requires CHARACTER type or array. [NL]
IF ( gamma_only ) auxg(nlm(1:ngm)) = CMPLX( REAL(
auxg(nl(1:ngm)) ), -AIMAG( auxg(nl(1:ngm)) ) ,kind=DP)
-----------------------------------------------------------^
tools_generate_functions.f90(66): error #7973: A numeric or LOGICAL
data type is required in this context. [NL]
IF ( gamma_only ) auxg(nlm(1:ngm)) = CMPLX( REAL(
auxg(nl(1:ngm)) ), -AIMAG( auxg(nl(1:ngm)) ) ,kind=DP)
-----------------------------------------------------------^
tools_generate_functions.f90(66): error #6514: Substring or array
slice notation requires CHARACTER type or array. [NL]
IF ( gamma_only ) auxg(nlm(1:ngm)) = CMPLX( REAL(
auxg(nl(1:ngm)) ), -AIMAG( auxg(nl(1:ngm)) ) ,kind=DP)
--------------------------------------------------------------------------------------^ tools_generate_functions.f90(66): error #7973: A numeric or LOGICAL data type is required in this context.
[NL]
IF ( gamma_only ) auxg(nlm(1:ngm)) = CMPLX( REAL(
auxg(nl(1:ngm)) ), -AIMAG( auxg(nl(1:ngm)) ) ,kind=DP)
--------------------------------------------------------------------------------------^ compilation aborted for tools_generate_functions.f90 (code
1)
make[1]: *** [tools_generate_functions.o] Errore 1
make[1]: Leaving directory
`/marconi/home/userexternal/gmattiol/knl/QE/6.3-backports/Modules'
make: *** [mods] Errore 1
Can anybody suggest improvements?
Thank you in advance
Giuseppe
GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <[email protected]>
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GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <[email protected]<mailto:[email protected]>>
_______________________________________________
users mailing list
[email protected]<mailto:[email protected]>
https://na01.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&data=02%7C01%7Coliviero.andreussi%40unt.edu%7Cf9c5ee828e0140ee992f08d68939d326%7C70de199207c6480fa318a1afcba03983%7C0%7C0%7C636847278815353356&sdata=Dhpl23Etkrr%2FqsyOV9FvXA8kcgE4OmC7%2Fra%2F34IHZmo%3D&reserved=0
