From hubertus.vandam at uni-due.de  Tue Feb  4 16:40:17 2025
From: hubertus.vandam at uni-due.de (van Dam, Dr. Hubertus)
Date: Tue, 4 Feb 2025 15:40:17 +0000
Subject: [QE-users] Installing QE for GPUs: LAXlib says cuSOLVER does not
 have cusolverDnZhegvdx
Message-ID: <F8FF5951-4467-45BB-BC83-E08BA8EA16C8@uni-due.de>

Hi,

I am trying to compile Quantum ESPRESSO 7.4 for GPUs. I am using NVHPC 23.9 with CUDA 12.2. I am using CMake 3.29.6 to configure the code. The machine is running AlmaLinux.

Most pieces seem straightforward but when CMake gets to LAXlib it messes up:


-- Looking for cusolverDnZhegvdx

-- Looking for cusolverDnZhegvdx - not found

CMake Error at LAXlib/CMakeLists.txt:32 (message):

  The version of CUDAToolkit chosen by the PGI/NVHPC compiler internally

  doesn't contain cusolverDnZhegvdx.  cuSOLVER features used by LAXLib are

  only supported since CUDAToolkit 10.1 release.  Use a newer compiler or

  select a newer CUDAToolkit internal to the PGI/NVHPC compiler.

The CUDAToolkit I am using is clearly newer than 10.1. I have checked that the cusolver library exists and contains cusolverDnZhegvdx. Nevertheless LAXlib does not seem to be able to find it. Note that LAXlib/CMakeLists.txt still uses check_function_exists which has been deprecated (although it should still work in this case). The CMake command is:


cmake -DCMAKE_INSTALL_PREFIX=$INSTALL_DIR \

      -DCMAKE_PREFIX_PATH=$SCRATCH_DIR \

      -DCMAKE_BUILD_TYPE=RELWITHDEBINFO \

      -DCMAKE_C_COMPILER=$G_CC \

      -DCMAKE_CXX_COMPILER=$G_CXX \

      -DCMAKE_Fortran_COMPILER=$G_FC \

      -DCMAKE_Fortran_COMPILER_ID=NVHPC \

      -DCMAKE_Fortran_COMPILER_VERSION=23.9 \

      -DNVFORTRAN_CUDA_VERSION=12.2 \

      -DOpenACC_C_FLAGS="-acc=gpu" \

      -DMPI_C_COMPILER=$M_CC \

      -DMPI_CXX_COMPILER=$M_CXX \

      -DMPI_Fortran_COMPILER=$M_FC \

      -DMPIEXEC_EXECUTABLE=$M_EXE \

      -DQE_ENABLE_PLUGINS="gipaw" \

      -DQE_ENABLE_LIBXC=ON \

      -DLIBXC_ROOT=$SCRATCH_DIR/libxc-6.1.0 \

      -DQE_ENABLE_HDF5=OFF \

      -DQE_ENABLE_FOX=ON \

      -DQE_ENABLE_CUDA=ON \

      -DQE_FFTW_VENDOR=FFTW3 \

      -DFFTW3_LIBRARIES="<path>/x86_64-linux/lib/libcufftw.so:<path>/x86_64-linux/lib/libcufft.so" \

      -DFFTW3_INCLUDE_DIRS=<path>/include/cufftw.h \

      -DBLA_VENDOR=NVHPC \

      -H. -Bbuild


In addition:

G_CC = nvcc
G_CXX = nvc++
G_FC = nvfortran
M_CC = mpicc
M_CXX = mpicxx
M_FC = mpif90
M_EXE = mpiexec

Where the MPI installation is OpenMPI 5.0.3. Does anyone have any insights into how to get around this issue?

Thanks in advance,

     Hubertus


Hubertus van Dam (er/he, er/him, sein/his)
Universit?t Duisburg-Essen
Zentrum f?r Informations- und Mediendienste (ZIM)
Raum SH 209
HPC Consultant
hubertus.vandam at uni-due.de
www.linkedin.com/in/HuubVanDam
orcid.org/0000-0002-0876-3294
[image001.png]

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250204/c3045951/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: image001.png
Type: image/png
Size: 10450 bytes
Desc: image001.png
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250204/c3045951/attachment.png>

From pdelugas at sissa.it  Tue Feb  4 17:50:44 2025
From: pdelugas at sissa.it (Pietro Davide Delugas)
Date: Tue, 4 Feb 2025 16:50:44 +0000
Subject: [QE-users] Installing QE for GPUs: LAXlib says cuSOLVER does
 not have cusolverDnZhegvdx
In-Reply-To: <F8FF5951-4467-45BB-BC83-E08BA8EA16C8@uni-due.de>
References: <F8FF5951-4467-45BB-BC83-E08BA8EA16C8@uni-due.de>
Message-ID: <PAWPR07MB9538170EDBA597A238686349AFF42@PAWPR07MB9538.eurprd07.prod.outlook.com>

Hello
The C compiler has to be nvc , not nvcc. this should solve the issue with the cusolver.
Pietro ???????


________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of van Dam, Dr. Hubertus <hubertus.vandam at uni-due.de>
Sent: Tuesday, February 4, 2025 16:40
To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
Subject: [QE-users] Installing QE for GPUs: LAXlib says cuSOLVER does not have cusolverDnZhegvdx

Hi,

I am trying to compile Quantum ESPRESSO 7.4 for GPUs. I am using NVHPC 23.9 with CUDA 12.2. I am using CMake 3.29.6 to configure the code. The machine is running AlmaLinux.

Most pieces seem straightforward but when CMake gets to LAXlib it messes up:


-- Looking for cusolverDnZhegvdx

-- Looking for cusolverDnZhegvdx - not found

CMake Error at LAXlib/CMakeLists.txt:32 (message):

  The version of CUDAToolkit chosen by the PGI/NVHPC compiler internally

  doesn't contain cusolverDnZhegvdx.  cuSOLVER features used by LAXLib are

  only supported since CUDAToolkit 10.1 release.  Use a newer compiler or

  select a newer CUDAToolkit internal to the PGI/NVHPC compiler.

The CUDAToolkit I am using is clearly newer than 10.1. I have checked that the cusolver library exists and contains cusolverDnZhegvdx. Nevertheless LAXlib does not seem to be able to find it. Note that LAXlib/CMakeLists.txt still uses check_function_exists which has been deprecated (although it should still work in this case). The CMake command is:


cmake -DCMAKE_INSTALL_PREFIX=$INSTALL_DIR \

      -DCMAKE_PREFIX_PATH=$SCRATCH_DIR \

      -DCMAKE_BUILD_TYPE=RELWITHDEBINFO \

      -DCMAKE_C_COMPILER=$G_CC \

      -DCMAKE_CXX_COMPILER=$G_CXX \

      -DCMAKE_Fortran_COMPILER=$G_FC \

      -DCMAKE_Fortran_COMPILER_ID=NVHPC \

      -DCMAKE_Fortran_COMPILER_VERSION=23.9 \

      -DNVFORTRAN_CUDA_VERSION=12.2 \

      -DOpenACC_C_FLAGS="-acc=gpu" \

      -DMPI_C_COMPILER=$M_CC \

      -DMPI_CXX_COMPILER=$M_CXX \

      -DMPI_Fortran_COMPILER=$M_FC \

      -DMPIEXEC_EXECUTABLE=$M_EXE \

      -DQE_ENABLE_PLUGINS="gipaw" \

      -DQE_ENABLE_LIBXC=ON \

      -DLIBXC_ROOT=$SCRATCH_DIR/libxc-6.1.0 \

      -DQE_ENABLE_HDF5=OFF \

      -DQE_ENABLE_FOX=ON \

      -DQE_ENABLE_CUDA=ON \

      -DQE_FFTW_VENDOR=FFTW3 \

      -DFFTW3_LIBRARIES="<path>/x86_64-linux/lib/libcufftw.so:<path>/x86_64-linux/lib/libcufft.so" \

      -DFFTW3_INCLUDE_DIRS=<path>/include/cufftw.h \

      -DBLA_VENDOR=NVHPC \

      -H. -Bbuild


In addition:

G_CC = nvcc
G_CXX = nvc++
G_FC = nvfortran
M_CC = mpicc
M_CXX = mpicxx
M_FC = mpif90
M_EXE = mpiexec

Where the MPI installation is OpenMPI 5.0.3. Does anyone have any insights into how to get around this issue?

Thanks in advance,

     Hubertus


Hubertus van Dam (er/he, er/him, sein/his)
Universit?t Duisburg-Essen
Zentrum f?r Informations- und Mediendienste (ZIM)
Raum SH 209
HPC Consultant
hubertus.vandam at uni-due.de
www.linkedin.com/in/HuubVanDam
orcid.org/0000-0002-0876-3294
[image001.png]

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250204/3d8ab794/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: image001.png
Type: image/png
Size: 10450 bytes
Desc: image001.png
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250204/3d8ab794/attachment.png>

From rtp1 at cam.ac.uk  Wed Feb  5 12:09:35 2025
From: rtp1 at cam.ac.uk (R T Phillips)
Date: Wed, 5 Feb 2025 11:09:35 +0000
Subject: [QE-users] QE-GPU Installation on i9/RTX4070 setup
Message-ID: <8b46570c-edbf-4b94-95f9-1fc9bb966f9d@cam.ac.uk>

I have been trying to compile Quantum Espresso for use on this system:
Intel i9-14900 (24 core)
Linux Mint 22.1 Cinnamon version 6.4.6
Nvidia GeForce RTX 4070

with:
nvhpc_2024_2411_Linux_x86_64_cuda_12.6

The prerequisite gcc has been tested before installing nvhpc as 
specified in $1.1 of the nvidia hpc-sdk installation guide 
(https://docs.nvidia.com/hpc-sdk/archive/20.9/pdf/hpc209install.pdf).

The hpc-sdk specification is now said to include cuda and openmpi, so I 
have used only the one installation step at the top level of the nvhpc 
distribution (adding independent cuda or openmpi installations now seems 
to create havoc, though these may have been required in earlier versions 
of the hpc-sdk).

After installation of the nvhpc, nvaccelinfo produces the following 
output. Does this demonstrate that a "proper parallel environment" can 
be detected, as mentioned in the QE Guide?

"CUDA Driver Version:?????????? 12040
NVRM version:????????????????? NVIDIA UNIX x86_64 Kernel Module 550.120? 
Fri Sep 13 10:10:01 UTC 2024

Device Number:???????????????? 0
Device Name:?????????????????? NVIDIA GeForce RTX 4070
Device Revision Number:??????? 8.9
Global Memory Size:??????????? 12584878080
Number of Multiprocessors:???? 46
Concurrent Copy and Execution: Yes
Total Constant Memory:???????? 65536
Total Shared Memory per Block: 49152
Registers per Block:?????????? 65536
Warp Size:???????????????????? 32
Maximum Threads per Block:???? 1024
Maximum Block Dimensions:????? 1024, 1024, 64
Maximum Grid Dimensions:?????? 2147483647 x 65535 x 65535
Maximum Memory Pitch:????????? 2147483647B
Texture Alignment:???????????? 512B
Clock Rate:??????????????????? 2520 MHz
Execution Timeout:???????????? Yes
Integrated Device:???????????? No
Can Map Host Memory:?????????? Yes
Compute Mode:????????????????? default
Concurrent Kernels:??????????? Yes
ECC Enabled:?????????????????? No
Memory Clock Rate:???????????? 10501 MHz
Memory Bus Width:????????????? 192 bits
L2 Cache Size:???????????????? 37748736 bytes
Max Threads Per SMP:?????????? 1536
Async Engines:???????????????? 2
Unified Addressing:??????????? Yes
Managed Memory:??????????????? Yes
Concurrent Managed Memory:???? Yes
Preemption Supported:????????? Yes
Cooperative Launch:??????????? Yes
Unified Memory:??????????????? No
Memory Models Flags:?????????? -gpu=mem:separate, -gpu=mem:managed
Default Target:??????????????? cc89? "

After the installation of nvhpc, I have tried both the default 
.configure, and also a bash script of QE-7.3.1 (see attached), setting 
the environment variables specified in $2.4 of the QE Users' Guide, and 
nvhpc.

Both produce config.log files which reveal problems in finding various 
components - the Guide warns that this might occur. I have trawled many 
websites for a solution but have not resolved this problem.? I have 
tried some variants of the above, which have led to apparently 
successful configuration runs, but 'make' subsequently fails.

It is pretty obvious that I am completely inexpert at this, and would 
greatly appreciate advice if anyone can spot what I am doing incorrectly.

Richard Phillips, Cavendish Lab. UK


-------------- next part --------------
A non-text attachment was scrubbed...
Name: config.log
Type: text/x-log
Size: 54221 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250205/73d0d84d/attachment.bin>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: OC2.sh
Type: application/x-shellscript
Size: 2148 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250205/73d0d84d/attachment-0001.bin>

From johan.felisaz at epfl.ch  Wed Feb  5 12:13:37 2025
From: johan.felisaz at epfl.ch (=?iso-8859-1?Q?Johan_Claudius_Jean-Paul_F=E9lisaz?=)
Date: Wed, 5 Feb 2025 11:13:37 +0000
Subject: [QE-users] Out of plane electric field in polar slab calculation
Message-ID: <23c7d5054abf4c55919b2f82cf4ce212@epfl.ch>

Hi everyone,


I am trying to compute the dipole moment in a slab, subject to an external out of plane electric field.

>From what I understand, there are two main ways of dealing with slabs:

- the dipole correction, which also allows to compute the dipole moment directly.

- the truncated Coulomb potential with assume_isolated=2d


However, I have problems with both of these methods.


For the dipole correction, it is claimed in "Density functional perturbation theory for gated two-dimensional heterostructures" (the assume_isolated=2d paper), that linear response has not been developped for dipole correction. Does it mean that ionic relaxation is wrong with dipole correction ?


For the truncated Coulomb potential, I do not understand how to set the electric field. I would guess one must not use "tefield", because it is a seesaw potential, while the truncated potential requires a proper potential. I would then like to use "lelfield", but I feel like this is a whole other framework as well, not designed for slabs but for bulk systems.


So what is the standard for polar slabs with out of plane electric fields, to conduct both ionic relaxation, and dipole moment calculation ?


Thanks in advance,


Best regards,


Johan F?lisaz
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250205/909bbff4/attachment.html>

From taswar_iqbal492 at yahoo.com  Wed Feb  5 12:31:20 2025
From: taswar_iqbal492 at yahoo.com (Taswar Iqbal)
Date: Wed, 5 Feb 2025 11:31:20 +0000 (UTC)
Subject: [QE-users] QE-GPU Installation on i9/RTX4070 setup
In-Reply-To: <8b46570c-edbf-4b94-95f9-1fc9bb966f9d@cam.ac.uk>
References: <8b46570c-edbf-4b94-95f9-1fc9bb966f9d@cam.ac.uk>
Message-ID: <633484518.4762707.1738755080312@mail.yahoo.com>

Hello Richard Philips well you have mentioned too much details so may be you already know more than me, as I am also just a beginner. But what I learnt is there are two ways to configure correctly. 1: install module in your system, call for nvhpcopenmpi module and configure with normal cuda flags i.e ?with-cuda= and ?with-cuda-cc=?2. Find correct paths of mpi and compiler libraries and along with cuda flags also give mpif90=path/to/your/mpif90 and cc=nvcc(optional)Here is example command that worked for me.

./configure --with-cuda=$CUDA_HOME --with-cuda-cc=86 --with-cuda-runtime=12.4 --enable-parallel ? ?--with-cuda-cc=86 ? ? MPIF90=/opt/nvidia/hpc_sdk/Linux_x86_64/24.5/comm_libs/12.4/openmpi4/openmpi-4.1.5/bin/mpif90 ? ?

Sent from Yahoo Mail for iPhone


On Wednesday, February 5, 2025, 8:10 PM, R T Phillips via users <users at lists.quantum-espresso.org> wrote:

I have been trying to compile Quantum Espresso for use on this system:
Intel i9-14900 (24 core)
Linux Mint 22.1 Cinnamon version 6.4.6
Nvidia GeForce RTX 4070

with:
nvhpc_2024_2411_Linux_x86_64_cuda_12.6

The prerequisite gcc has been tested before installing nvhpc as 
specified in $1.1 of the nvidia hpc-sdk installation guide 
(https://docs.nvidia.com/hpc-sdk/archive/20.9/pdf/hpc209install.pdf).

The hpc-sdk specification is now said to include cuda and openmpi, so I 
have used only the one installation step at the top level of the nvhpc 
distribution (adding independent cuda or openmpi installations now seems 
to create havoc, though these may have been required in earlier versions 
of the hpc-sdk).

After installation of the nvhpc, nvaccelinfo produces the following 
output. Does this demonstrate that a "proper parallel environment" can 
be detected, as mentioned in the QE Guide?

"CUDA Driver Version:?????????? 12040
NVRM version:????????????????? NVIDIA UNIX x86_64 Kernel Module 550.120? 
Fri Sep 13 10:10:01 UTC 2024

Device Number:???????????????? 0
Device Name:?????????????????? NVIDIA GeForce RTX 4070
Device Revision Number:??????? 8.9
Global Memory Size:??????????? 12584878080
Number of Multiprocessors:???? 46
Concurrent Copy and Execution: Yes
Total Constant Memory:???????? 65536
Total Shared Memory per Block: 49152
Registers per Block:?????????? 65536
Warp Size:???????????????????? 32
Maximum Threads per Block:???? 1024
Maximum Block Dimensions:????? 1024, 1024, 64
Maximum Grid Dimensions:?????? 2147483647 x 65535 x 65535
Maximum Memory Pitch:????????? 2147483647B
Texture Alignment:???????????? 512B
Clock Rate:??????????????????? 2520 MHz
Execution Timeout:???????????? Yes
Integrated Device:???????????? No
Can Map Host Memory:?????????? Yes
Compute Mode:????????????????? default
Concurrent Kernels:??????????? Yes
ECC Enabled:?????????????????? No
Memory Clock Rate:???????????? 10501 MHz
Memory Bus Width:????????????? 192 bits
L2 Cache Size:???????????????? 37748736 bytes
Max Threads Per SMP:?????????? 1536
Async Engines:???????????????? 2
Unified Addressing:??????????? Yes
Managed Memory:??????????????? Yes
Concurrent Managed Memory:???? Yes
Preemption Supported:????????? Yes
Cooperative Launch:??????????? Yes
Unified Memory:??????????????? No
Memory Models Flags:?????????? -gpu=mem:separate, -gpu=mem:managed
Default Target:??????????????? cc89? "

After the installation of nvhpc, I have tried both the default 
.configure, and also a bash script of QE-7.3.1 (see attached), setting 
the environment variables specified in $2.4 of the QE Users' Guide, and 
nvhpc.

Both produce config.log files which reveal problems in finding various 
components - the Guide warns that this might occur. I have trawled many 
websites for a solution but have not resolved this problem.? I have 
tried some variants of the above, which have led to apparently 
successful configuration runs, but 'make' subsequently fails.

It is pretty obvious that I am completely inexpert at this, and would 
greatly appreciate advice if anyone can spot what I am doing incorrectly.

Richard Phillips, Cavendish Lab. UK


_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare.
--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users at lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250205/b9eebbc4/attachment.html>

From paolo.giannozzi at uniud.it  Wed Feb  5 13:39:57 2025
From: paolo.giannozzi at uniud.it (Paolo Giannozzi)
Date: Wed, 5 Feb 2025 13:39:57 +0100
Subject: [QE-users] QE-GPU Installation on i9/RTX4070 setup
In-Reply-To: <8b46570c-edbf-4b94-95f9-1fc9bb966f9d@cam.ac.uk>
References: <8b46570c-edbf-4b94-95f9-1fc9bb966f9d@cam.ac.uk>
Message-ID: <868c7895-66e6-45fd-9ae9-a00d7249ffed@uniud.it>

On 2/5/25 12:09, R T Phillips via users wrote:

> After installation of the nvhpc, nvaccelinfo produces the following 
> output. Does this demonstrate that a "proper parallel environment" can 
> be detected, as mentioned in the QE Guide?

it demonstrates that you have a GPU, but little more than that:
   "proper parallel environment" == "MPI libraries + fortran compiler".
You do not need MPI if you have just one GPU by the way.

Paolo

> After the installation of nvhpc, I have tried both the 
> default .configure, and also a bash script of QE-7.3.1 (see attached), 
> setting the environment variables specified in $2.4 of the QE Users' 
> Guide, and nvhpc.
> 
> Both produce config.log files which reveal problems in finding various 
> components - the Guide warns that this might occur. I have trawled many 
> websites for a solution but have not resolved this problem.? I have 
> tried some variants of the above, which have led to apparently 
> successful configuration runs, but 'make' subsequently fails.
> 
> It is pretty obvious that I am completely inexpert at this, and would 
> greatly appreciate advice if anyone can spot what I am doing incorrectly.
> 
> Richard Phillips, Cavendish Lab. UK
> 
> 
> 
> _______________________________________________________________________________
> The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare.
> --------------------------------------------------------------------------------
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216


From francesco.ciccarello at epfl.ch  Thu Feb  6 09:45:37 2025
From: francesco.ciccarello at epfl.ch (Francesco Ciccarello)
Date: Thu, 6 Feb 2025 08:45:37 +0000
Subject: [QE-users] conflicting values for igcx Error
Message-ID: <fc86dbcd4b1c4090b6cd979db4bbe12f@epfl.ch>

Good morning to everyone,


I am a recent  QE user, so I have not so much experience with it,I'm trying to simulate the absorption of a molecule on a gold surface but I am encountering this error :


 Error in routine set_dft_from_name (4):
      conflicting values for igcx

my input is the following one :


&control
    calculation = 'relax'
    restart_mode = 'from_scratch'
    prefix = 'Gold'
    tstress = .true.
    tprnfor = .true.
    pseudo_dir = './'
    etot_conv_thr=5.0d-5
    nstep=200
    forc_conv_thr=5.0d-4
    outdir = './tmp_4'
/
&system
    ibrav = 0
    nat = 166
    ntyp = 4
    ecutwfc = 60
    ecutrho = 480
    occupations = 'smearing'
    smearing = 'marzari-vanderbilt'
    degauss = 0.05
    nosym= .true.
/
&electrons
    diagonalization = 'david'
    mixing_mode = 'plain'
    mixing_beta = 0.7
    conv_thr = 1.0d-6
    electron_maxstep = 120
/
&ions
/
ATOMIC_SPECIES
Au  196.96  Au.pbesol-dn-kjpaw_psl.0.3.0.UPF
H   1.007            H.pbe-kjpaw_psl.0.1.UPF
S   32.065                S.pbe-n-kjpaw_psl.0.1.UPF
C    12.01                 C.pbe-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS angstrom
S 9.58631 6.39672 17.17866
C 10.6957 6.39672 23.98456
C 11.22244 5.60185 22.96107
C 12.15838 4.61952 23.30135
C 12.55478 4.43897 24.61882
C 12.02185 5.23544 25.62572
C 11.0899 6.21488 25.30249
C 10.80175 5.79459 21.55901
C 10.54714 7.07455 21.05196
C 10.15238 7.25843 19.73821
C 9.99594 6.16228 18.88561
C 10.24785 4.88085 19.38245
C 10.64632 4.70342 20.69644
H 12.33005 5.09432 26.65266
H 9.95264 7.14569 23.74758
H 10.68629 7.93685 21.68929
H 10.66268 6.8341 26.07979
H 12.59738 4.01065 22.52305
H 13.28748 3.68015 24.85859
H 9.96902 8.25277 19.35674
H 10.11842 4.02848 18.73086
H 10.81415 3.70224 21.06873
Au -2.36E-6 -1.91E-6 8  0.0 0.0 0.0
Au 2.87934 1.37E-6 8  0.0 0.0 0.0
......
K_POINTS automatic
2  2 2  0 0 0
CELL_PARAMETERS angstrom
17.276032877949732 0.0 0.0
8.638016438974866 14.961483348919652 0.0
0.0 0.0 23.17209

I am encountering the error above as soon the calculation starts, there is no other information in the output file, my guess is that I specified two different types of pseudopotential

Au  196.96  Au.pbesol-dn-kjpaw_psl.0.3.0.UPF
H   1.007            H.pbe-kjpaw_psl.0.1.UPF
S   32.065                S.pbe-n-kjpaw_psl.0.1.UPF
C    12.01                 C.pbe-n-kjpaw_psl.0.1.UPF

but I made this choice since pbesol better performs with solids (and I used for the tests convergence of the gold slab ) ,meanwhile PBE is suggested for reproducing molecular properties.

If I am right, is there any way I could use the two pseudo together, or I have just to choose one of them ? Should I choose PBE if I am interested in molecular properties?

Thanking in advance anyone will reply ,

Best regards,

EPFL - LASPE group
Francesco Ciccarello



-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250206/69c1a63a/attachment.html>

From degironc at sissa.it  Thu Feb  6 10:09:43 2025
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Thu, 6 Feb 2025 10:09:43 +0100
Subject: [QE-users] conflicting values for igcx Error
In-Reply-To: <fc86dbcd4b1c4090b6cd979db4bbe12f@epfl.ch>
References: <fc86dbcd4b1c4090b6cd979db4bbe12f@epfl.ch>
Message-ID: <a52f9cc4-f335-4414-a396-feec4838f84b@sissa.it>

You are using pseudopotentials generated with different xc functionals 
(pbesol and pbe)

the code checks and complains.

depending on the functional you want to use you should select a 
consistent set of pseudopotentials.

whatever your choice is it should not be difficult to find a consistent 
set of pseudopotentials .


In any case the code needs to know what DFT flavor you want to use and 
applies it to the whole system; there is no such a thing as use PBESOL 
for the solid portion and PBE for the adsorbed fragments.


There is a variable dft_from_input that forces the code to use the 
selected functional disregarding the DFT settings in the pseudopotential 
files.

but this does not address your problem. it is used when you want to use 
an XC for which a pseudopotential cannot be found (for instance an 
hybrid functional) and you are forced to use the suboptimal option of 
using an available potential generated for a "close enough" xc choice 
with the desired functional.? but only ONE functional approximation is 
in any case applied to the whole system.


stefano


On 06/02/25 09:45, Francesco Ciccarello via users wrote:
>
> Good morning to everyone,
>
>
> I am a recent? QE?user,?so I have not so much experience with it,I'm 
> trying to simulate the absorption of a molecule on a gold surface but 
> I am encountering this error?:
>
>
> ?Error in routine set_dft_from_name (4):
> ? ? ? conflicting values for igcx
>
> my input is the following one :
>
>
> &control
> ? ? calculation = 'relax'
> ? ? restart_mode = 'from_scratch'
> ? ? prefix = 'Gold'
> ? ? tstress = .true.
> ? ? tprnfor = .true.
> ? ? pseudo_dir = './'
> ? ? etot_conv_thr=5.0d-5
> ? ? nstep=200
> ? ? forc_conv_thr=5.0d-4
> ? ? outdir = './tmp_4'
> /
> &system
> ? ? ibrav = 0
> ? ? nat = 166
> ? ? ntyp = 4
> ? ? ecutwfc = 60
> ? ? ecutrho = 480
> ? ? occupations = 'smearing'
> ? ? smearing = 'marzari-vanderbilt'
> ? ? degauss = 0.05
> ? ? nosym= .true.
> /
> &electrons
> ? ? diagonalization = 'david'
> ? ? mixing_mode = 'plain'
> ? ? mixing_beta = 0.7
> ? ? conv_thr = 1.0d-6
> ? ? electron_maxstep = 120
> /
> &ions
> /
> ATOMIC_SPECIES
> Au? 196.96? Au.pbesol-dn-kjpaw_psl.0.3.0.UPF
> H? ?1.007? ? ? ? ? ? H.pbe-kjpaw_psl.0.1.UPF
> S? ?32.065? ? ? ? ? ? ? ? S.pbe-n-kjpaw_psl.0.1.UPF
> C? ? 12.01? ? ? ? ? ? ? ? ?C.pbe-n-kjpaw_psl.0.1.UPF
> ATOMIC_POSITIONS angstrom
> S9.586316.3967217.17866
> C10.69576.3967223.98456
> C11.222445.6018522.96107
> C12.158384.6195223.30135
> C12.554784.4389724.61882
> C12.021855.2354425.62572
> C11.08996.2148825.30249
> C10.801755.7945921.55901
> C10.547147.0745521.05196
> C10.152387.2584319.73821
> C9.995946.1622818.88561
> C10.247854.8808519.38245
> C10.646324.7034220.69644
> H12.330055.0943226.65266
> H9.952647.1456923.74758
> H10.686297.9368521.68929
> H10.662686.834126.07979
> H12.597384.0106522.52305
> H13.287483.6801524.85859
> H9.969028.2527719.35674
> H10.118424.0284818.73086
> H10.814153.7022421.06873
> Au-2.36E-6-1.91E-68? 0.0 0.0 0.0
> Au2.879341.37E-68? 0.0 0.0 0.0
> ......
> K_POINTS automatic
> 2? 2 2? 0 0 0
> CELL_PARAMETERS angstrom
> 17.276032877949732 0.0 0.0
> 8.638016438974866 14.961483348919652 0.0
> 0.0 0.0 23.17209
>
> I am encountering the error above as soon the calculation starts, 
> there is no other information in the output file, my guess is that I 
> specified two different types of pseudopotential
>
> Au? 196.96? Au.pbesol-dn-kjpaw_psl.0.3.0.UPF
> H? ?1.007? ? ? ? ? ? H.pbe-kjpaw_psl.0.1.UPF
> S? ?32.065? ? ? ? ? ? ? ? S.pbe-n-kjpaw_psl.0.1.UPF
> C? ? 12.01? ? ? ? ? ? ? ? ?C.pbe-n-kjpaw_psl.0.1.UPF
>
> but I made this choice since?pbesol better?performs?with solids?(and I 
> used for the tests convergence of the gold slab ) ,meanwhile PBE is 
> suggested for reproducing molecular properties.
>
> If I am right, is there?any way I could?use the two pseudo together, 
> or I have just to choose one of them ? Should I choose PBE if I am 
> interested in molecular properties?
>
> Thanking in advance anyone will reply ,
>
> Best regards,
>
> EPFL - LASPE group
> Francesco Ciccarello
>
>
>
>
> _______________________________________________________________________________
> The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare.
> --------------------------------------------------------------------------------
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing listusers at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250206/80a4c094/attachment.html>

From saiyadmas at barc.gov.in  Fri Feb  7 08:06:00 2025
From: saiyadmas at barc.gov.in (saiyadmas at barc.gov.in)
Date: Fri, 07 Feb 2025 12:36:00 +0530
Subject: [QE-users] Regarding K path in bands calculation.
Message-ID: <98640e04ad359f69f4d2553164cc0b78@barc.gov.in>

I have given k points for a bands calculation and its only calculating 
bands on those specific points not between but earlier in another 
structure it calculated them properly so the band structure was 
continuous now it is zigzag as the because of the problem discussed,what 
to do.

From giovanni.cantele at spin.cnr.it  Fri Feb  7 09:32:42 2025
From: giovanni.cantele at spin.cnr.it (Giovanni Cantele)
Date: Fri, 7 Feb 2025 09:32:42 +0100
Subject: [QE-users] Regarding K path in bands calculation.
In-Reply-To: <98640e04ad359f69f4d2553164cc0b78@barc.gov.in>
References: <98640e04ad359f69f4d2553164cc0b78@barc.gov.in>
Message-ID: <CAG=KO1FtF=FmDVjDq+s27puOx-qh2=NjO2LzTmGBGMb5n-AgSQ@mail.gmail.com>

i) it would be appreciable if you signed posts with name and affiliation
ii) more precise and focused answers are possible if you provide as many
details as possible, for example
input/output files of calculations that in your opinion are not properly
working
iii) concerning "simple" tasks like band structure calculations the
Quantum ESPRESSO web site provides quite clear documentation,
examples in the downloadable packages as well as many quite useful
tutorials.

This being said, if you mean that you specify some special points but pw.x
provides eigenvalues only at those k-points without
including points in between, it could be a matter of wrong options in
K_POINTS card.

See here: https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1530

The correct options to use are one or the other between

tpiba_b :
Used for band-structure plots.
See Doc/brillouin_zones.pdf for usage of BZ labels;
otherwise, k-points are in units of  2 pi/a.
nks points specify nks-1 lines in reciprocal space.
Every couple of points identifies the initial and
final point of a line. pw.x generates N intermediate
points of the line where N is the weight of the first point.

crystal_b :
As tpiba_b, but k-points are in crystal coordinates.
See Doc/brillouin_zones.pdf for usage of BZ labels.


Giovanni

-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it <giovanni.cantele at spin.cnr.it>
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: https://sites.google.com/view/giovanni-cantele/home


Il giorno ven 7 feb 2025 alle ore 08:06 <saiyadmas at barc.gov.in> ha scritto:

> I have given k points for a bands calculation and its only calculating
> bands on those specific points not between but earlier in another
> structure it calculated them properly so the band structure was
> continuous now it is zigzag as the because of the problem discussed,what
> to do.
>
> _______________________________________________________________________________
> The Quantum ESPRESSO Foundation stands in solidarity with all civilians
> worldwide who are victims of terrorism, military aggression, and
> indiscriminate warfare.
>
> --------------------------------------------------------------------------------
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250207/7d5dc3e8/attachment.html>

From saiyadmas at barc.gov.in  Fri Feb  7 11:09:03 2025
From: saiyadmas at barc.gov.in (saiyadmas at barc.gov.in)
Date: Fri, 07 Feb 2025 15:39:03 +0530
Subject: [QE-users] {Disarmed} Re: Regarding K path in bands calculation.
In-Reply-To: <CAG=KO1FtF=FmDVjDq+s27puOx-qh2=NjO2LzTmGBGMb5n-AgSQ@mail.gmail.com>
References: <98640e04ad359f69f4d2553164cc0b78@barc.gov.in>
 <CAG=KO1FtF=FmDVjDq+s27puOx-qh2=NjO2LzTmGBGMb5n-AgSQ@mail.gmail.com>
Message-ID: <b84e46dea71b0b609796c8895d89d24f@barc.gov.in>

Thank you for your help, actually I am quite new in and this is not a 
something 'simple' to me , earlier I thought no one would reply but now 
i am happy that there is someone to whom I can ask.Thank You Again.


On 2025-02-07 14:02, Giovanni Cantele wrote:
> i) it would be appreciable if you signed posts with name and
> affiliation
> ii) more precise and focused answers are possible if you provide as
> many details as possible, for example
> input/output files of calculations that in your opinion are not
> properly working
> iii) concerning "simple" tasks like band structure calculations the
> Quantum ESPRESSO web site provides quite clear documentation,
> examples in the downloadable packages as well as many quite useful
> tutorials.
> 
> This being said, if you mean that you specify some special points but
> pw.x provides eigenvalues only at those k-points without
> including points in between, it could be a matter of wrong options in
> K_POINTS card.
> 
> See here: https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1530
> [3]
> 
> The correct options to use are one or the other between
> 
> tpiba_b :
> Used for band-structure plots.
> See Doc/brillouin_zones.pdf for usage of BZ labels;
> otherwise, k-points are in units of  2 pi/a.
> nks points specify nks-1 lines in reciprocal space.
> Every couple of points identifies the initial and
> final point of a line. pw.x generates N intermediate
> points of the line where N is the weight of the first point.
> 
> crystal_b :
> As tpiba_b, but k-points are in crystal coordinates.
> See Doc/brillouin_zones.pdf for usage of BZ labels.
> 
> Giovanni
> 
> --
> 
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: giovanni.cantele at spin.cnr.it
> Phone: +39 081 676910
> Skype contact: giocan74
> 
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009 [4]
> Web page: MAILSCANNER HAS DETECTED DEFINITE FRAUD IN THE WEBSITE AT
> "SITES.GOOGLE.COM". DO _NOT_ TRUST THIS WEBSITE:
> https://sites.google.com/view/giovanni-cantele/home [5]
> 
> Il giorno ven 7 feb 2025 alle ore 08:06 <saiyadmas at barc.gov.in> ha
> scritto:
> 
>> I have given k points for a bands calculation and its only
>> calculating
>> bands on those specific points not between but earlier in another
>> structure it calculated them properly so the band structure was
>> continuous now it is zigzag as the because of the problem
>> discussed,what
>> to do.
>> 
> _______________________________________________________________________________
>> The Quantum ESPRESSO Foundation stands in solidarity with all
>> civilians worldwide who are victims of terrorism, military
>> aggression, and indiscriminate warfare.
>> 
> --------------------------------------------------------------------------------
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu [1])
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users [2]
> 
> 
> Links:
> ------
> [1] http://www.max-centre.eu
> [2] https://lists.quantum-espresso.org/mailman/listinfo/users
> [3] https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1530
> [4] http://www.researcherid.com/rid/A-1951-2009
> [5] https://sites.google.com/view/giovanni-cantele/home
> 
> _______________________________________________________________________________
> The Quantum ESPRESSO Foundation stands in solidarity with all
> civilians worldwide who are victims of terrorism, military aggression,
> and indiscriminate warfare.
> --------------------------------------------------------------------------------
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

From vh261281 at dal.ca  Sun Feb  9 23:47:39 2025
From: vh261281 at dal.ca (Vahid Askarpour)
Date: Sun, 9 Feb 2025 22:47:39 +0000
Subject: [QE-users] XMCD from Wannier90
Message-ID: <EA11DB7B-A5C3-4175-9D76-0F5C6C863A73@dal.ca>

Dear QE Users,

Does anyone know if there is a code that calculates XMCD from the output of Wannier90?

Thanks,
Vahid

Vahid Askarpour
Department of Physics and Atmospheric Science
Dalhousie University, Halifax, NS
CANADA

PS: I tried sending this email to wannier at lists.quantum-espresso.org but it got redirected to noreply at simonsfoundation.org.

From 20290601 at ogrenci.ankara.edu.tr  Mon Feb 10 08:58:47 2025
From: 20290601 at ogrenci.ankara.edu.tr (Saim Egemen =?utf-8?Q?Y=C3=9CCEL?=)
Date: Mon, 10 Feb 2025 10:58:47 +0300 (TRT)
Subject: [QE-users] CRASH in bands calculations.
Message-ID: <1823495202.581009.1739174327072.JavaMail.zimbra@ogrenci.ankara.edu.tr>

Dear QE Users, 

I get CRASH when I do pw.x calculations for "bands". I attached the output. When it comes to bands calculation part it does not proceed with my input, instead it creates a doc called "input_tmp.in". After this, it makes band.x calculations but does not provide dat.gnu document for me to draw the graph. 


I use qe-7.2 and this happened first time to me. 

Thank you for all your attention and time, 
Saim Egemen Y?cel. 
Ankara University 





YASAL UYARI: Bu e-posta mesaj? ve onunla iletilen t?m ekler, g?nderildi?i ki?i ya da kuruma ?zel olup i?erik ve ekinde bulunan t?m bilgi ve g?r??ler sadece adres yazar?na aittir ve Ankara ?niversitesi?nin resmi g?r???n? yans?tmayabilir. Mesaj size yanl??l?kla ula?m??sa mesaj i?eri?ini ya da eklerini y?r?rl?kteki kanunlara ayk?r? olarak kullanmay?n?z, kopyalamay?n?z, yaymay?n?z, ba?ka ki?ilere y?nlendirmeyiniz ve mesaj? g?nderen ki?iyi derhal e-posta yoluyla haberdar ederek, bu mesaj? ve eklerini herhangi bir kopyas?n? muhafaza etmeksizin siliniz. Bu e-posta i?eri?indeki bilgilerin kullan?lmas? veya verebilece?i muhtemel zararlar nedeniyle Ankara ?niversitesi hi? kimseye kar?? sorumlu tutulamaz.

DISCLAIMER: This e-mail and all the annexes attached to it are dedicated to the persons or institutions they have been sent to and the information and opinions in this e-mail and the attached files belong only to the writer of the address and they may not reflect the official opinion of the Ankara University. If this e-mail is delivered to yo mistakenly do not use, copy, extend and transfer the content of the message or its annexes to other people and after informing the person sending the e-mail immediately delete the e-mail and its annexes without saving any copy. The Ankara University can not be seen responsible against anybody for the use of information and possible damages given within the content of this e-mail.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250210/b8c9daff/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: image.png
Type: image/png
Size: 12881 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250210/b8c9daff/attachment.png>
-------------- next part --------------
An embedded and charset-unspecified text was scrubbed...
Name: input_tmp.in
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250210/b8c9daff/attachment.ksh>
-------------- next part --------------
An embedded and charset-unspecified text was scrubbed...
Name: pw.betab.bands.in
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250210/b8c9daff/attachment-0001.ksh>
-------------- next part --------------
An embedded and charset-unspecified text was scrubbed...
Name: pw.betab.bands.out
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250210/b8c9daff/attachment-0002.ksh>

From lukas.cvitkovich at physik.uni-regensburg.de  Mon Feb 10 14:13:34 2025
From: lukas.cvitkovich at physik.uni-regensburg.de (Lukas Cvitkovich)
Date: Mon, 10 Feb 2025 14:13:34 +0100
Subject: [QE-users] Irreducible set of k-points
Message-ID: <fb400915-43ec-4935-ae96-35d074c0b3d8@physik.uni-regensburg.de>

Dear QE users and developers,

I am currently trying to reproduce the construction of an irreducible 
k-point set as done by QE.
For this, I set "verbosity = high" to get the symmetry operations 
printed in the output file.
I start from a uniform k-point mesh. Then, using the same symmetry 
operations as QE, I transform every k-point and fold it back in the 
first Brillouin zone.
If the resulting k-point falls on another k-point of the uniform grid, 
it is NOT irreducible.
In this manner, as also described by Bl?chl et al (Phys. Rev. B *49*, 
16223, 1994) I find the set of irreducible kpoints.

My code agrees with QE for a simple structure (fcc crystal tested and 
verified) but I have problems with a more complicated case (the 2D 
magnet FGT).
In this example, 6 symmetry operations are found (see attached QE-output 
file).
Starting from a 3x3x3 uniform grid, the irreducible set of kpoints - 
according to QE - contains 7 points. However, I find 12 irreducible 
k-points.

First, please note, that every point found by QE is also contained in my 
set. But I find additional points which (according to QE) should be 
related by some symmetry operation. By looking at the weights, I could 
figure out which kpoints should belong together.
For instance: According to QE, the kpoints [1/3, 0, 0] and [2/3, 0, 0] 
are equivalent, as well as [0, 0, 1/3] and [0, 0, 2/3] should be 
equivalent too. I recognized that all the extra points could be 
transformed into each other by translating the lattice. However, 
applying all the symmetry operations from the QE output file (these are 
exclusively rotations and not translations), I cannot transform these 
points into each other. You might try for yourself.

So the question that I would like to ask is: Are there any "hidden" 
symmetry operations which are not explicitly printed in the output file? 
Could fractional translations be the reason? Is it maybe related to 
differences between point group and space group? Any other hints to what 
I am missing?

Thank you! Your help would be highly appreciated!

Best,
Lukas
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250210/506f3c88/attachment.html>
-------------- next part --------------

     Program PWSCF v.7.4 starts on  7Feb2025 at 16:19:20 

     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);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
         "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on    24 processors

     MPI processes distributed on     1 nodes
     127903 MiB available memory on the printing compute node when the environment starts
 
     Reading input from scf.in
Warning: card &CELL ignored
Warning: card     CELL_DYNAMICS  = 'BFGS' ignored
Warning: card     CELL_DOFREE    = '2DXY' ignored
Warning: card / ignored

     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) =  4
     file Ge.pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s)  3D renormalized

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation= SLA+PW
                           (   1   4   0   0   0   0   0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want

 
     K-points division:     npool     =       4
     R & G space division:  proc/nbgrp/npool/nimage =       6
     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used

 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min        1123     561    152               183807    64971    9090
     Max        1124     562    153               183814    64980    9101
     Sum        6739    3367    913              1102859   389843   54559
 
     Using Slab Decomposition
 


     bravais-lattice index     =            4
     lattice parameter (alat)  =       7.4575  a.u.
     unit-cell volume          =     884.6643 (a.u.)^3
     number of atoms/cell      =            6
     number of atomic types    =            3
     number of electrons       =        94.00
     number of Kohn-Sham states=           56
     kinetic-energy cutoff     =     220.0000  Ry
     charge density cutoff     =    1760.0000  Ry
     scf convergence threshold =      1.0E-08
     mixing beta               =       0.3000
     number of iterations used =            8  plain     mixing
     Exchange-correlation= SLA+PW
                           (   1   4   0   0   0   0   0)

     celldm(1)=   7.457458  celldm(2)=   0.000000  celldm(3)=   2.463063
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   1.000000   0.000000   0.000000 )  
               a(2) = (  -0.500000   0.866025   0.000000 )  
               a(3) = (   0.000000   0.000000   2.463063 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.577350  0.000000 )  
               b(2) = (  0.000000  1.154701  0.000000 )  
               b(3) = (  0.000000  0.000000  0.405999 )  


     PseudoPot. # 1 for Fe read from file:
     ./pseudo/Fe.pbe-spn-rrkjus_psl.1.0.0.UPF
     MD5 check sum: 6cf5361654b607d62a57a685381c2429
     Pseudo is Ultrasoft + core correction, Zval = 16.0
     Generated using 'atomic' code by A. Dal Corso  v.7.2
     Using radial grid of 1191 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with 0 coefficients 


     PseudoPot. # 2 for Te read from file:
     ./pseudo/Te.pbe-dn-rrkjus_psl.1.0.0.UPF
     MD5 check sum: 42a6077563f7af19359f270fc7f1c196
     Pseudo is Ultrasoft + core correction, Zval = 16.0
     Generated using 'atomic' code by A. Dal Corso  v.7.2
     Using radial grid of 1245 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with 0 coefficients 


     PseudoPot. # 3 for Ge read from file:
     ./pseudo/Ge.pbe-dn-rrkjus_psl.1.0.0.UPF
     MD5 check sum: d6e2113101a05d0e4e89ac29a13a60ec
     Pseudo is Ultrasoft + core correction, Zval = 14.0
     Generated using 'atomic' code by A. Dal Corso  v.7.2
     Using radial grid of 1207 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with 0 coefficients 


     atomic species   valence    mass     pseudopotential
     Fe               16.00    55.84500     Fe( 1.00)
     Te               16.00   127.60000     Te( 1.00)
     Ge               14.00    72.64000     Ge( 1.00)

     Starting magnetic structure 
     atomic species   magnetization
     Fe              0.300
     Te              0.000
     Ge              0.000

      6 Sym. Ops. (no inversion) found


                                    s                        frac. trans.

      isym =  1     identity                                     

 cryst.   s( 1) = (     1          0          0      )
                  (     0          1          0      )
                  (     0          0          1      )

 cart.    s( 1) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  2     120 deg rotation - cryst. axis [0,0,1]       

 cryst.   s( 2) = (     0          1          0      )
                  (    -1         -1          0      )
                  (     0          0          1      )

 cart.    s( 2) = ( -0.5000000 -0.8660254  0.0000000 )
                  (  0.8660254 -0.5000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  3     120 deg rotation - cryst. axis [0,0,-1]      

 cryst.   s( 3) = (    -1         -1          0      )
                  (     1          0          0      )
                  (     0          0          1      )

 cart.    s( 3) = ( -0.5000000  0.8660254  0.0000000 )
                  ( -0.8660254 -0.5000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  4     inv. 180 deg rotation - cart. axis [1,0,0]   

 cryst.   s( 4) = (    -1          0          0      )
                  (     1          1          0      )
                  (     0          0          1      )

 cart.    s( 4) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  5     inv. 180 deg rotation - cryst. axis [0,1,0]  

 cryst.   s( 5) = (     1          1          0      )
                  (     0         -1          0      )
                  (     0          0          1      )

 cart.    s( 5) = (  0.5000000  0.8660254  0.0000000 )
                  (  0.8660254 -0.5000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  6     inv. 180 deg rotation - cryst. axis [1,1,0]  

 cryst.   s( 6) = (     0         -1          0      )
                  (    -1          0          0      )
                  (     0          0          1      )

 cart.    s( 6) = (  0.5000000 -0.8660254  0.0000000 )
                  ( -0.8660254 -0.5000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


     point group C_3v (3m)  
     there are  3 classes
     the character table:

       E     2C3   3s_v 
A_1    1.00  1.00  1.00
A_2    1.00  1.00 -1.00
E      2.00 -1.00  0.00

     the symmetry operations in each class and the name of the first element:

     E        1
          identity                                               
     2C3      2    3
          120 deg rotation - cryst. axis [0,0,1]                 
     3s_v     4    5    6
          inv. 180 deg rotation - cart. axis [1,0,0]             

   Cartesian axes

     site n.     atom                  positions (alat units)
         1        Fe     tau(   1) = (   0.0000000   0.0000000   1.1161382  )
         2        Fe     tau(   2) = (   0.0000000   0.0000000   1.7301133  )
         3        Fe     tau(   3) = (   0.0000000   0.5773503   1.4231258  )
         4        Te     tau(   4) = (   0.0000000   0.5773503   0.7839756  )
         5        Te     tau(   5) = (   0.0000000   0.5773503   2.0622759  )
         6        Ge     tau(   6) = (   0.5000000   0.2886752   1.4231258  )

   Crystallographic axes

     site n.     atom                  positions (cryst. coord.)
         1        Fe     tau(   1) = (  0.0000000  0.0000000  0.4531506  )
         2        Fe     tau(   2) = (  0.0000000  0.0000000  0.7024236  )
         3        Fe     tau(   3) = (  0.3333334  0.6666667  0.5777871  )
         4        Te     tau(   4) = (  0.3333334  0.6666667  0.3182930  )
         5        Te     tau(   5) = (  0.3333334  0.6666667  0.8372812  )
         6        Ge     tau(   6) = (  0.6666667  0.3333334  0.5777871  )

     number of k points=     7  Marzari-Vanderbilt smearing, width (Ry)=  0.0200
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0370370
        k(    2) = (   0.0000000   0.0000000   0.1353329), wk =   0.0740741
        k(    3) = (   0.0000000   0.3849002   0.0000000), wk =   0.2222222
        k(    4) = (   0.0000000   0.3849002   0.1353329), wk =   0.2222222
        k(    5) = (   0.3333333   0.5773503   0.0000000), wk =   0.0740741
        k(    6) = (   0.3333333   0.5773503   0.1353329), wk =   0.1481481
        k(    7) = (   0.0000000  -0.3849002   0.1353329), wk =   0.2222222

                       cryst. coord.
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0370370
        k(    2) = (   0.0000000   0.0000000   0.3333333), wk =   0.0740741
        k(    3) = (   0.0000000   0.3333333   0.0000000), wk =   0.2222222
        k(    4) = (   0.0000000   0.3333333   0.3333333), wk =   0.2222222
        k(    5) = (   0.3333333   0.3333333   0.0000000), wk =   0.0740741
        k(    6) = (   0.3333333   0.3333333   0.3333333), wk =   0.1481481
        k(    7) = (   0.0000000  -0.3333333   0.3333333), wk =   0.2222222

     Dense  grid:  1102859 G-vectors     FFT dimensions: ( 100, 100, 250)

     Smooth grid:   389843 G-vectors     FFT dimensions: (  72,  72, 180)

     Dynamical RAM for                 wfc:       6.94 MB

     Dynamical RAM for     wfc (w. buffer):      34.71 MB

     Dynamical RAM for           str. fact:       8.41 MB

     Dynamical RAM for           local pot:       0.00 MB

     Dynamical RAM for          nlocal pot:      13.39 MB

     Dynamical RAM for                qrad:      10.09 MB

     Dynamical RAM for          rho,v,vnew:      36.05 MB

     Dynamical RAM for               rhoin:      12.02 MB

     Dynamical RAM for            rho*nmix:      89.75 MB

     Dynamical RAM for           G-vectors:      11.01 MB

     Dynamical RAM for          h,s,v(r/c):       0.57 MB

     Dynamical RAM for          <psi|beta>:       0.09 MB

     Dynamical RAM for                 psi:      13.88 MB

     Dynamical RAM for                hpsi:      13.88 MB

     Dynamical RAM for                spsi:      13.88 MB

     Dynamical RAM for      wfcinit/wfcrot:      13.96 MB

     Dynamical RAM for           addusdens:     137.43 MB

     Estimated static dynamical RAM per process >     156.13 MB

     Estimated max dynamical RAM per process >     383.31 MB

     Estimated total dynamical RAM >       7.41 GB
     Generating pointlists ...
     new r_m :   0.2382 (alat units)  1.7760 (a.u.) for type    1
     new r_m :   0.2636 (alat units)  1.9662 (a.u.) for type    2
     new r_m :   0.2382 (alat units)  1.7760 (a.u.) for type    3

     Initial potential from superposition of free atoms

     starting charge      93.9975, renormalised to      94.0000
     Starting wfcs are   57 randomized atomic wfcs

     total cpu time spent up to now is        6.2 secs

     Self-consistent Calculation

     iteration #  1     ecut=   220.00 Ry     beta= 0.30
     Davidson diagonalization with overlap

---- Real-time Memory Report at c_bands before calling an iterative solver
           271 MiB given to the printing process from OS
             0 MiB allocation reported by mallinfo(arena+hblkhd)
        123867 MiB available memory on the node where the printing process lives
------------------


From paolo.giannozzi at uniud.it  Mon Feb 10 15:11:17 2025
From: paolo.giannozzi at uniud.it (Paolo Giannozzi)
Date: Mon, 10 Feb 2025 15:11:17 +0100
Subject: [QE-users] Irreducible set of k-points
In-Reply-To: <fb400915-43ec-4935-ae96-35d074c0b3d8@physik.uni-regensburg.de>
References: <fb400915-43ec-4935-ae96-35d074c0b3d8@physik.uni-regensburg.de>
Message-ID: <6b5c686f-c0cd-475b-88b2-3a8badcab003@uniud.it>

Not sure I understand the problem: if k is a Bloch vector and G a 
reciprocal-lattice vector, k+G is equivalent to k. This property can be 
used to reduce the number of inequivalent k-points needed for the sum 
over the (irreducible) Brillouin Zone

Paolo

On 10/02/2025 14:13, Lukas Cvitkovich wrote:
> 	
> Non ricevi spesso messaggi di posta elettronica da 
> lukas.cvitkovich at physik.uni-regensburg.de. Scopri perch? ? importante 
> <https://aka.ms/LearnAboutSenderIdentification>
> 	
> 
> Dear QE users and developers,
> 
> I am currently trying to reproduce the construction of an irreducible k- 
> point set as done by QE.
> For this, I set "verbosity = high" to get the symmetry operations 
> printed in the output file.
> I start from a uniform k-point mesh. Then, using the same symmetry 
> operations as QE, I transform every k-point and fold it back in the 
> first Brillouin zone.
> If the resulting k-point falls on another k-point of the uniform grid, 
> it is NOT irreducible.
> In this manner, as also described by Bl?chl et al (Phys. Rev. B *49*, 
> 16223, 1994) I find the set of irreducible kpoints.
> 
> My code agrees with QE for a simple structure (fcc crystal tested and 
> verified) but I have problems with a more complicated case (the 2D 
> magnet FGT).
> In this example, 6 symmetry operations are found (see attached QE-output 
> file).
> Starting from a 3x3x3 uniform grid, the irreducible set of kpoints - 
> according to QE - contains 7 points. However, I find 12 irreducible k- 
> points.
> 
> First, please note, that every point found by QE is also contained in my 
> set. But I find additional points which (according to QE) should be 
> related by some symmetry operation. By looking at the weights, I could 
> figure out which kpoints should belong together.
> For instance: According to QE, the kpoints [1/3, 0, 0] and [2/3, 0, 0] 
> are equivalent, as well as [0, 0, 1/3] and [0, 0, 2/3] should be 
> equivalent too. I recognized that all the extra points could be 
> transformed into each other by translating the lattice. However, 
> applying all the symmetry operations from the QE output file (these are 
> exclusively rotations and not translations), I cannot transform these 
> points into each other. You might try for yourself.
> 
> So the question that I would like to ask is: Are there any "hidden" 
> symmetry operations which are not explicitly printed in the output file? 
> Could fractional translations be the reason? Is it maybe related to 
> differences between point group and space group? Any other hints to what 
> I am missing?
> 
> Thank you! Your help would be highly appreciated!
> 
> Best,
> Lukas
> 
> 
> _______________________________________________________________________________
> The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare.
> --------------------------------------------------------------------------------
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216


From degironc at sissa.it  Mon Feb 10 15:49:34 2025
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Mon, 10 Feb 2025 15:49:34 +0100
Subject: [QE-users] Irreducible set of k-points
In-Reply-To: <6b5c686f-c0cd-475b-88b2-3a8badcab003@uniud.it>
References: <fb400915-43ec-4935-ae96-35d074c0b3d8@physik.uni-regensburg.de>
 <6b5c686f-c0cd-475b-88b2-3a8badcab003@uniud.it>
Message-ID: <1e169304-0e57-4376-8a40-dc13117ab27d@sissa.it>

a symmetry that is always present is k->-k due to time reversal which I 
think should account for the equivalence between [1/3, 0, 0] and [2/3, 
0, 0], up to a G vector as Paolo is mentioning.

stefano

On 10/02/25 15:11, Paolo Giannozzi wrote:
> Not sure I understand the problem: if k is a Bloch vector and G a 
> reciprocal-lattice vector, k+G is equivalent to k. This property can 
> be used to reduce the number of inequivalent k-points needed for the 
> sum over the (irreducible) Brillouin Zone
>
> Paolo
>
> On 10/02/2025 14:13, Lukas Cvitkovich wrote:
>>
>> Non ricevi spesso messaggi di posta elettronica da 
>> lukas.cvitkovich at physik.uni-regensburg.de. Scopri perch? ? importante 
>> <https://aka.ms/LearnAboutSenderIdentification>
>>
>>
>> Dear QE users and developers,
>>
>> I am currently trying to reproduce the construction of an irreducible 
>> k- point set as done by QE.
>> For this, I set "verbosity = high" to get the symmetry operations 
>> printed in the output file.
>> I start from a uniform k-point mesh. Then, using the same symmetry 
>> operations as QE, I transform every k-point and fold it back in the 
>> first Brillouin zone.
>> If the resulting k-point falls on another k-point of the uniform 
>> grid, it is NOT irreducible.
>> In this manner, as also described by Bl?chl et al (Phys. Rev. B *49*, 
>> 16223, 1994) I find the set of irreducible kpoints.
>>
>> My code agrees with QE for a simple structure (fcc crystal tested and 
>> verified) but I have problems with a more complicated case (the 2D 
>> magnet FGT).
>> In this example, 6 symmetry operations are found (see attached 
>> QE-output file).
>> Starting from a 3x3x3 uniform grid, the irreducible set of kpoints - 
>> according to QE - contains 7 points. However, I find 12 irreducible 
>> k- points.
>>
>> First, please note, that every point found by QE is also contained in 
>> my set. But I find additional points which (according to QE) should 
>> be related by some symmetry operation. By looking at the weights, I 
>> could figure out which kpoints should belong together.
>> For instance: According to QE, the kpoints [1/3, 0, 0] and [2/3, 0, 
>> 0] are equivalent, as well as [0, 0, 1/3] and [0, 0, 2/3] should be 
>> equivalent too. I recognized that all the extra points could be 
>> transformed into each other by translating the lattice. However, 
>> applying all the symmetry operations from the QE output file (these 
>> are exclusively rotations and not translations), I cannot transform 
>> these points into each other. You might try for yourself.
>>
>> So the question that I would like to ask is: Are there any "hidden" 
>> symmetry operations which are not explicitly printed in the output 
>> file? Could fractional translations be the reason? Is it maybe 
>> related to differences between point group and space group? Any other 
>> hints to what I am missing?
>>
>> Thank you! Your help would be highly appreciated!
>>
>> Best,
>> Lukas
>>
>>
>> _______________________________________________________________________________ 
>>
>> The Quantum ESPRESSO Foundation stands in solidarity with all 
>> civilians worldwide who are victims of terrorism, military 
>> aggression, and indiscriminate warfare.
>> -------------------------------------------------------------------------------- 
>>
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>

From paolo.giannozzi at uniud.it  Mon Feb 10 15:58:27 2025
From: paolo.giannozzi at uniud.it (Paolo Giannozzi)
Date: Mon, 10 Feb 2025 15:58:27 +0100
Subject: [QE-users] CRASH in bands calculations.
In-Reply-To: <1823495202.581009.1739174327072.JavaMail.zimbra@ogrenci.ankara.edu.tr>
References: <1823495202.581009.1739174327072.JavaMail.zimbra@ogrenci.ankara.edu.tr>
Message-ID: <d125b1d2-14f8-42da-b2ef-9af43f9c29ed@uniud.it>

"Killed by signal 9" is the least informative error message you can get, 
meaning more or less "something very wrong happened". It often shows up 
when the  code runs out of memory. Hard to say more.

Note that 110 processors for a 9-atom cell are really a lot. Depending 
upon how you run the code, the parallelization  may be very inefficient

Paolo

On 10/02/2025 08:58, Saim Egemen Y?CEL wrote:
> 	
> Non ricevi spesso messaggi di posta elettronica da 
> 20290601 at ogrenci.ankara.edu.tr. Scopri perch? ? importante <https:// 
> aka.ms/LearnAboutSenderIdentification>
> 	
> 
> Dear QE Users,
> 
> I get CRASH when I do pw.x calculations for "bands". I attached the 
> output. When it comes to bands calculation part it does not proceed with 
> my input, instead it creates a doc called "input_tmp.in". After this, it 
> makes band.x calculations but does not provide dat.gnu document for me 
> to draw the graph.
> 
> 
> I use qe-7.2 and this happened first time to me.
> 
> Thank you for all your attention and time,
> Saim Egemen Y?cel.
> Ankara University
> 

-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216


From Lukas.Cvitkovich at physik.uni-regensburg.de  Mon Feb 10 17:04:35 2025
From: Lukas.Cvitkovich at physik.uni-regensburg.de (Lukas Cvitkovich)
Date: Mon, 10 Feb 2025 18:04:35 +0200
Subject: [QE-users] Irreducible set of k-points
In-Reply-To: <1e169304-0e57-4376-8a40-dc13117ab27d@sissa.it>
References: <fb400915-43ec-4935-ae96-35d074c0b3d8@physik.uni-regensburg.de>
 <6b5c686f-c0cd-475b-88b2-3a8badcab003@uniud.it>
 <1e169304-0e57-4376-8a40-dc13117ab27d@sissa.it>
Message-ID: <67AA2393020000EA0002C211@gwsmtp.uni-regensburg.de>

Dear Paulo and Stefano,

Thanks for your quick answers!
Paulo, of course, you're absolutely right but I already used this property.
The comment of Stefano put me on the right track. Initially, I thought that I
should not include time-reversal symmetry (TRS)
because I have a magnetic system. However, since I did not include SOC, TRS is
there.
So I added TRS to the list of valid symmetry operations and voil?, I got the
same result as QE. Many thanks! :)

Best,
Lukas

>>> On 02/10/2025 at 03:50 PM, Stefano de Gironcoli <degironc at sissa.it>
<degironc at sissa.it> wrote:
a symmetry that is always present is k->-k due to time reversal which I
think should account for the equivalence between [1/3, 0, 0] and [2/3,
0, 0], up to a G vector as Paolo is mentioning.

stefano

On 10/02/25 15:11, Paolo Giannozzi wrote:
> Not sure I understand the problem: if k is a Bloch vector and G a
> reciprocal-lattice vector, k+G is equivalent to k. This property can
> be used to reduce the number of inequivalent k-points needed for the
> sum over the (irreducible) Brillouin Zone
>
> Paolo
>
> On 10/02/2025 14:13, Lukas Cvitkovich wrote:
>>
>> Non ricevi spesso messaggi di posta elettronica da
>> lukas.cvitkovich at physik.uni-regensburg.de. Scopri perch? ? importante
>> <https://aka.ms/LearnAboutSenderIdentification>
>>
>>
>> Dear QE users and developers,
>>
>> I am currently trying to reproduce the construction of an irreducible
>> k- point set as done by QE.
>> For this, I set "verbosity = high" to get the symmetry operations
>> printed in the output file.
>> I start from a uniform k-point mesh. Then, using the same symmetry
>> operations as QE, I transform every k-point and fold it back in the
>> first Brillouin zone.
>> If the resulting k-point falls on another k-point of the uniform
>> grid, it is NOT irreducible.
>> In this manner, as also described by Bl?chl et al (Phys. Rev. B *49*,
>> 16223, 1994) I find the set of irreducible kpoints.
>>
>> My code agrees with QE for a simple structure (fcc crystal tested and
>> verified) but I have problems with a more complicated case (the 2D
>> magnet FGT).
>> In this example, 6 symmetry operations are found (see attached
>> QE-output file).
>> Starting from a 3x3x3 uniform grid, the irreducible set of kpoints -
>> according to QE - contains 7 points. However, I find 12 irreducible
>> k- points.
>>
>> First, please note, that every point found by QE is also contained in
>> my set. But I find additional points which (according to QE) should
>> be related by some symmetry operation. By looking at the weights, I
>> could figure out which kpoints should belong together.
>> For instance: According to QE, the kpoints [1/3, 0, 0] and [2/3, 0,
>> 0] are equivalent, as well as [0, 0, 1/3] and [0, 0, 2/3] should be
>> equivalent too. I recognized that all the extra points could be
>> transformed into each other by translating the lattice. However,
>> applying all the symmetry operations from the QE output file (these
>> are exclusively rotations and not translations), I cannot transform
>> these points into each other. You might try for yourself.
>>
>> So the question that I would like to ask is: Are there any "hidden"
>> symmetry operations which are not explicitly printed in the output
>> file? Could fractional translations be the reason? Is it maybe
>> related to differences between point group and space group? Any other
>> hints to what I am missing?
>>
>> Thank you! Your help would be highly appreciated!
>>
>> Best,
>> Lukas
>>
>>
>>
_______________________________________________________________________________
>>
>> The Quantum ESPRESSO Foundation stands in solidarity with all
>> civilians worldwide who are victims of terrorism, military
>> aggression, and indiscriminate warfare.
>>
--------------------------------------------------------------------------------
>>
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians
worldwide who are victims of terrorism, military
aggression, and indiscriminate warfare.
--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users at lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250210/2bcd3f5a/attachment.html>

From rse2022507 at iiita.ac.in  Mon Feb 10 18:31:58 2025
From: rse2022507 at iiita.ac.in (Rishabh Saraswat)
Date: Mon, 10 Feb 2025 23:01:58 +0530
Subject: [QE-users] Problem with the LDA-1/2 code (ld1)
Message-ID: <CAANd-SQ9w_RhfjoGCOdHV2ehibRC142LF-3P6q8zY6zhY5=bAQ@mail.gmail.com>

Greetings everyone,
I have been trying to understand how the LDA-1/2 code works, on the QE
version 6.7Max and even 7.2 and I tried running the example code for Si, in
/atomic/examples/pseudo-LDA-0.5, without changing anything.

Upon running the existing test.job I get the error:

"     task #        24
     from ld1_readin : error #         1
     inconsistent rcutv
"

I understand from the mailing list
https://lists.quantum-espresso.org/pipermail/users/2011-March/019748.html

that rcutv is sort of a convergence parameter. But I am unable to
understand the source of the inconsistent rcutv error or how to rectify it.
Any help is appreciated.

-- 
*Rishabh Saraswat*
Research Scholar
Nanoelectronics Lab
Indian Institute of Information Technology, Prayagraj
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250210/b94d76e3/attachment.html>

From giovanni.cantele at spin.cnr.it  Mon Feb 10 15:58:41 2025
From: giovanni.cantele at spin.cnr.it (Giovanni Cantele)
Date: Mon, 10 Feb 2025 15:58:41 +0100
Subject: [QE-users] Irreducible set of k-points
In-Reply-To: <fb400915-43ec-4935-ae96-35d074c0b3d8@physik.uni-regensburg.de>
References: <fb400915-43ec-4935-ae96-35d074c0b3d8@physik.uni-regensburg.de>
Message-ID: <CAG=KO1EbbhBA=kWTmexq9g292Rfwgdzvy4XXC4+S_H-RKjpKwQ@mail.gmail.com>

Hi,

I'm not very sure that this is correct, but I would say that what you're
missing is time reversal symmetry (that indeed is not
listed in the output file because it is not a lattice-related symmetry): k
<=> -k

[1/3,0,0] is equivalent to [1/3-1,0,0]=[-2/3,0,0] because they differ by a
lattice translation
[-2/3,0,0] is equivalent to [2/3,0,0] (k <=> -k)
So, [1/3,0,0] is equivalent to [2/3,0,0]

In the attached image:
- blue hexagon: 1st BZ
- blue dot: Gamma
- orange dot: [1/3,0]
- red dot: [2/3,0]
- green dot: [-1/3,0]

Red is outside the 1st BZ, because it is equivalent to green (by a lattice
translation).
Green in turn is equivalent to orange because k <=> -k

Giovanni

[image: image.png]
-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it <giovanni.cantele at spin.cnr.it>
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: https://sites.google.com/view/giovanni-cantele/home


Il giorno lun 10 feb 2025 alle ore 14:13 Lukas Cvitkovich <
lukas.cvitkovich at physik.uni-regensburg.de> ha scritto:

> Dear QE users and developers,
>
> I am currently trying to reproduce the construction of an irreducible
> k-point set as done by QE.
> For this, I set "verbosity = high" to get the symmetry operations printed
> in the output file.
> I start from a uniform k-point mesh. Then, using the same symmetry
> operations as QE, I transform every k-point and fold it back in the first
> Brillouin zone.
> If the resulting k-point falls on another k-point of the uniform grid, it
> is NOT irreducible.
> In this manner, as also described by Bl?chl et al (Phys. Rev. B *49*,
> 16223, 1994) I find the set of irreducible kpoints.
>
> My code agrees with QE for a simple structure (fcc crystal tested and
> verified) but I have problems with a more complicated case (the 2D magnet
> FGT).
> In this example, 6 symmetry operations are found (see attached QE-output
> file).
> Starting from a 3x3x3 uniform grid, the irreducible set of kpoints -
> according to QE - contains 7 points. However, I find 12 irreducible
> k-points.
>
> First, please note, that every point found by QE is also contained in my
> set. But I find additional points which (according to QE) should be related
> by some symmetry operation. By looking at the weights, I could figure out
> which kpoints should belong together.
> For instance: According to QE, the kpoints [1/3, 0, 0] and [2/3, 0, 0] are
> equivalent, as well as [0, 0, 1/3] and [0, 0, 2/3] should be equivalent
> too. I recognized that all the extra points could be transformed into each
> other by translating the lattice. However, applying all the symmetry
> operations from the QE output file (these are exclusively rotations and not
> translations), I cannot transform these points into each other. You might
> try for yourself.
>
> So the question that I would like to ask is: Are there any "hidden"
> symmetry operations which are not explicitly printed in the output file?
> Could fractional translations be the reason? Is it maybe related to
> differences between point group and space group? Any other hints to what I
> am missing?
> Thank you! Your help would be highly appreciated!
>
> Best,
> Lukas
>
>
> _______________________________________________________________________________
> The Quantum ESPRESSO Foundation stands in solidarity with all civilians
> worldwide who are victims of terrorism, military aggression, and
> indiscriminate warfare.
>
> --------------------------------------------------------------------------------
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250210/ede01e37/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: image.png
Type: image/png
Size: 160805 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250210/ede01e37/attachment.png>

From andrea.ferretti at nano.cnr.it  Tue Feb 11 22:18:40 2025
From: andrea.ferretti at nano.cnr.it (Andrea Ferretti)
Date: Tue, 11 Feb 2025 22:18:40 +0100 (CET)
Subject: [QE-users] Yambo School on Many-Body Perturbation Theory (MBPT) and
 Excited-State Simulations
Message-ID: <alpine.DEB.2.20.2502112218140.12870@potzie>



Dear All,

for those interested, pls find below the announcement of the next Yambo school 
in Modena (May 19-23 2025)

https://www.yambo-code.eu/2025/01/17/yambo-school-modena-2025/

take care
Andrea

---

We are pleased to announce the upcoming YAMBO School ?Many-Body Perturbation 
Theory (MBPT) and Excited-State Simulations? (May 19-23 2025),
to be held at the University of Modena and Reggio Emilia, Modena (Italy), 
co-located with the CNR-NANO S3 Centre.

This school is designed for researchers interested in advanced computational 
methods for studying light-matter interactions, crucial for
optoelectronic devices, quantum computing, and energy applications.

Participants will receive introductory and advanced lectures on MBPT, covering 
topics such as the GW approximation, Bethe-Salpeter equation,
non-linear optics, and recent algorithmic advances for 2D systems and metals. 
Hands-on sessions will focus on practical simulations using the
YAMBO code within a high-performance computing (HPC) environment, including 
GPU-accelerated machines. Additionally, participants will learn
Python-based post-processing and data analysis with YamboPy.

The school will also feature a Poster Session and a User-driven Discussion,
providing a platform for participants to present their research
and engage with experts in the field. Selection of applicants will be based on 
motivation, background, and diversity considerations.

This event is sponsored by MaX (Materials Design at the Exascale) Centre of 
Excellence, Psi-K, and the CECAM-IT-SIMUL node.

The application deadline is March 31, 2025. Acceptance notifications will be 
sent a few days after the deadline.?

For more details and to apply, visit: 
https://www.yambo-code.eu/2025/01/17/yambo-school-modena-2025/

The Yambo team



--
Andrea Ferretti, PhD
CNR Senior Researcher
Istituto Nanoscienze, S3 Center
via Campi 213/A, 41125, Modena, Italy
Tel: +39 059 2055322;  Skype: andrea_ferretti
URL: http://www.nano.cnr.it

From soumyojitc20 at iiserbpr.ac.in  Wed Feb 12 15:19:26 2025
From: soumyojitc20 at iiserbpr.ac.in (SOUMYOJIT CHATTERJEE 20211)
Date: Wed, 12 Feb 2025 19:49:26 +0530
Subject: [QE-users] How to enable symmetry in ph.x calculation
Message-ID: <CAGatc1qLTbTcY6=tCOvKrZcvkmk3XsgnSnGqZf2kUvjubfVziQ@mail.gmail.com>

Hello users,
I have a doubt regarding DFPT calculation with Quantum Espresso 7.2.
Here I am trying to run the calculation with 10 10 10 grids and the total
number of k points on which the calculation will be performed is 504.
For each k point there are 18 representations (18 phonon modes).
and it is not reducing the number following the symmetry, which is making
the calculation impossible with my limited computational resources.
Please suggest some options with which I can enforce the symmetry to
perform the calculation on a reduced cell.

with regards
Soumyojit Chatterjee
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250212/1be1bb81/attachment.html>

From giacomo.buccella at rse-web.it  Thu Feb 13 09:36:18 2025
From: giacomo.buccella at rse-web.it (Buccella Giacomo (RSE))
Date: Thu, 13 Feb 2025 08:36:18 +0000
Subject: [QE-users] ph.x stuck after modes number estimation
Message-ID: <AM9PR04MB8290C2E085FAB0124153985BACFF2@AM9PR04MB8290.eurprd04.prod.outlook.com>

Dear users,
I am experiencing problems running a phonon calculation (at gamma) for a system of PE (C20 olygomer, see pe-C20-scf.in). The code ph.x stops writing the output after calculating the number of modes to be optimized (see pp-ph.out).
I tried to enhance the computational resources, but I obtained no effect. Can someone help me out? I attach some useful files to reproduce the calculation.
Thank you so much in advance
Giacomo

[http://signature.rse-web.it/_rse_logo.png]
Giacomo Buccella, PhD
Researcher
Measurements and Diagnostics of T&D Components Research Group
Transmission and Distribution Technologies Department
Mobile: +393275231140


Ricerca sul Sistema Energetico - RSE S.p.A.
Via R. Rubattino 54 - 20134 Milano
www.rse-web.it<https://www.rse-web.it>

________________________________

[http://signature.rse-web.it/_Leaf.png] Please consider the environment before printing this email
follow us         [http://signature.rse-web.it/_linkedin.png] <https://it.linkedin.com/company/ricerca-sul-sistema-energetico---rse-spa>     [http://signature.rse-web.it/_twitter.png] <https://twitter.com/rsenergetico>     [http://signature.rse-web.it/_youtube.png] <https://www.youtube.com/user/RSEmedia>


RSE SpA ha adottato il Modello Organizzativo ai sensi del D.Lgs.231/2001, in forza del quale l'assunzione di obbligazioni da parte della Societ? avviene con firma di un procuratore, munito di idonei poteri. RSE adopts a Compliance Programme under the Italian Law (D.Lgs.231/2001). According to this RSE Compliance Programme, any commitment of RSE is taken by the signature of one Representative granted by a proper Power of Attorney.

Le informazioni contenute in questo messaggio di posta elettronica sono riservate e confidenziali e ne e' vietata la diffusione in qualsiasi modo o forma. Qualora Lei non fosse la persona destinataria del presente messaggio, La invitiamo a non diffonderlo e ad eliminarlo, dandone gentilmente comunicazione al mittente. The information included in this e-mail and any attachments are confidential and may also be privileged. If you are not the correct recipient, you are kindly requested to notify the sender immediately, to cancel it and not to disclose the contents to any other person.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250213/6082e3c1/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: pe-C20-scf.in
Type: application/octet-stream
Size: 5314 bytes
Desc: pe-C20-scf.in
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250213/6082e3c1/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: pp-ph.in
Type: application/octet-stream
Size: 284 bytes
Desc: pp-ph.in
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250213/6082e3c1/attachment-0001.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: pp-ph.out
Type: application/octet-stream
Size: 28284 bytes
Desc: pp-ph.out
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250213/6082e3c1/attachment-0002.obj>

From mjohnso7 at caltech.edu  Thu Feb 13 21:09:43 2025
From: mjohnso7 at caltech.edu (Johnson, Miles R.)
Date: Thu, 13 Feb 2025 20:09:43 +0000
Subject: [QE-users] Absolute Magnetization diverging
Message-ID: <SJ0PR03MB58540730BE93CFC6B80E047491FF2@SJ0PR03MB5854.namprd03.prod.outlook.com>

Hello,

I'm trying to use the PSlib pseudopotentials for an scf calculation on an antiferromagnetic material, including spin-orbit, as the materials cloud database and quantum espresso website seem to imply these are the best. Unfortunately, the absolute magnetization has immediately diverged in every computation I've tried, and I'm not sure how to stop it.

Using the pseudodojo pseudopotentials it converges to around 6 bohr/unit cell. With the PSlib pseudopotentials even by the first or second iteration it is at like 1000 bohr/unit cell, and never recovers from there. I've tried setting startingwfc to 'atomic', and this makes the first iteration have a reasonable absolute magnetization, but then in the second iteration it already increases to like 100 bohr/unit cell and diverges from there. Increasing the mixing beta to 0.9, it still diverges very quickly.

The total energy also lowers by hundreds of Ry as the magnetization diverges. This happens with both the fully reletavistic PBE and PBEsol pseudopotentials. I've also tried modifying input_dft a bit, but the functionals that I've tried either aren't compatible with noncolinear spin, or haven't changed the divergence.

Does anyone have tips for why this might be diverging so badly, and how to get it to converge to a reasonable ground state? I realize I can use the pseudodojo potentials, but I'm thinking my bands might not be correct so I want to compare how they look for different pseudopotentials.

Best,
Miles Johnson
PhD Candidate in Applied Physics
California Institute of Technology




-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250213/0b32c2da/attachment.html>

From nicola.marzari at epfl.ch  Fri Feb 14 04:44:39 2025
From: nicola.marzari at epfl.ch (Nicola Marzari)
Date: Fri, 14 Feb 2025 11:44:39 +0800
Subject: [QE-users] Absolute Magnetization diverging
In-Reply-To: <SJ0PR03MB58540730BE93CFC6B80E047491FF2@SJ0PR03MB5854.namprd03.prod.outlook.com>
References: <SJ0PR03MB58540730BE93CFC6B80E047491FF2@SJ0PR03MB5854.namprd03.prod.outlook.com>
Message-ID: <ce56d9c9-287d-4cfb-8e89-d5f030f32d00@epfl.ch>



Dear Miles,


a few comments:

1) there are no (or not yet, to be precise) fully relativisitc 
pseudopotentials in the SSSP and the Materials Cloud - so nothing that 
has been tested and recommended.

2) you mention "increasing the mixing beta to 0.9"; but that's exactly 
the opposite of what you should do, i.e. use very small mixing betas, 
even 0.1 or 0.05, and play around with the different Thomas-Fermi 
approaches. If you are new to these kind of calculations, you might need 
to consider spending some time learning the basics (a very minimal intro 
is here: 
https://www.materialscloud.org/learn/sections/spVa3j/fireside-chats-for-lockdown-times)

3) maybe try collinear calculations first, to make sure you have a 
handle on running calculations, and double check your inputs against the 
QE input generator (https://www.materialscloud.org/work/tools/options) 
to make sure you are in the right ballpark.

HTH

nicola


On 14/02/2025 04:09, Johnson, Miles R. wrote:
> Hello,
> 
> I'm trying to use the PSlib pseudopotentials for an scf calculation on 
> an antiferromagnetic material, including spin-orbit, as the materials 
> cloud database and quantum espresso website seem to imply these are the 
> best. Unfortunately, the absolute magnetization has immediately diverged 
> in every computation I've tried, and I'm not sure how to stop it.
> 
> Using the pseudodojo pseudopotentials it converges to around 6 bohr/unit 
> cell. With the PSlib pseudopotentials even by the first or second 
> iteration it is at like 1000 bohr/unit cell, and never recovers from 
> there. I've tried setting startingwfc to 'atomic', and this makes the 
> first iteration have a reasonable absolute magnetization, but then in 
> the second iteration it already increases to like 100 bohr/unit cell and 
> diverges from there. Increasing the mixing beta to 0.9, it still 
> diverges very quickly.
> 
> The total energy also lowers by hundreds of Ry as the magnetization 
> diverges. This happens with both the fully reletavistic PBE and PBEsol 
> pseudopotentials. I've also tried modifying input_dft a bit, but the 
> functionals that I've tried either aren't compatible with noncolinear 
> spin, or haven't changed the divergence.
> 
> Does anyone have tips for why this might be diverging so badly, and how 
> to get it to converge to a reasonable ground state? I realize I can use 
> the pseudodojo potentials, but I'm thinking my bands might not be 
> correct so I want to compare how they look for different pseudopotentials.
> 
> Best,
> Miles Johnson
> PhD Candidate in Applied Physics
> California Institute of Technology
> 
> 
> 
> 
> 
> _______________________________________________________________________________
> The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare.
> --------------------------------------------------------------------------------
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users


-- 
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, SNSF
Laboratory Head, PSI Center for Scientific Computing, Theory, and Data
Contact info and websites at http://theossrv1.epfl.ch/Main/Contact

From mjohnso7 at caltech.edu  Fri Feb 14 05:35:12 2025
From: mjohnso7 at caltech.edu (Johnson, Miles R.)
Date: Fri, 14 Feb 2025 04:35:12 +0000
Subject: [QE-users] Absolute Magnetization diverging
In-Reply-To: <ce56d9c9-287d-4cfb-8e89-d5f030f32d00@epfl.ch>
References: <SJ0PR03MB58540730BE93CFC6B80E047491FF2@SJ0PR03MB5854.namprd03.prod.outlook.com>
 <ce56d9c9-287d-4cfb-8e89-d5f030f32d00@epfl.ch>
Message-ID: <SJ0PR03MB585467AD30F01D4587F27E6A91FE2@SJ0PR03MB5854.namprd03.prod.outlook.com>

Oops, not new to it at this point just misread the docs ? unfortunately SOC is necessary for what im trying to do.

________________________________
From: Nicola Marzari <nicola.marzari at epfl.ch>
Sent: Thursday, February 13, 2025 7:44 PM
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>; Johnson, Miles R. <mjohnso7 at caltech.edu>
Subject: Re: [QE-users] Absolute Magnetization diverging



Dear Miles,


a few comments:

1) there are no (or not yet, to be precise) fully relativisitc
pseudopotentials in the SSSP and the Materials Cloud - so nothing that
has been tested and recommended.

2) you mention "increasing the mixing beta to 0.9"; but that's exactly
the opposite of what you should do, i.e. use very small mixing betas,
even 0.1 or 0.05, and play around with the different Thomas-Fermi
approaches. If you are new to these kind of calculations, you might need
to consider spending some time learning the basics (a very minimal intro
is here:
https://www.materialscloud.org/learn/sections/spVa3j/fireside-chats-for-lockdown-times)

3) maybe try collinear calculations first, to make sure you have a
handle on running calculations, and double check your inputs against the
QE input generator (https://www.materialscloud.org/work/tools/options)
to make sure you are in the right ballpark.

HTH

nicola


On 14/02/2025 04:09, Johnson, Miles R. wrote:
> Hello,
>
> I'm trying to use the PSlib pseudopotentials for an scf calculation on
> an antiferromagnetic material, including spin-orbit, as the materials
> cloud database and quantum espresso website seem to imply these are the
> best. Unfortunately, the absolute magnetization has immediately diverged
> in every computation I've tried, and I'm not sure how to stop it.
>
> Using the pseudodojo pseudopotentials it converges to around 6 bohr/unit
> cell. With the PSlib pseudopotentials even by the first or second
> iteration it is at like 1000 bohr/unit cell, and never recovers from
> there. I've tried setting startingwfc to 'atomic', and this makes the
> first iteration have a reasonable absolute magnetization, but then in
> the second iteration it already increases to like 100 bohr/unit cell and
> diverges from there. Increasing the mixing beta to 0.9, it still
> diverges very quickly.
>
> The total energy also lowers by hundreds of Ry as the magnetization
> diverges. This happens with both the fully reletavistic PBE and PBEsol
> pseudopotentials. I've also tried modifying input_dft a bit, but the
> functionals that I've tried either aren't compatible with noncolinear
> spin, or haven't changed the divergence.
>
> Does anyone have tips for why this might be diverging so badly, and how
> to get it to converge to a reasonable ground state? I realize I can use
> the pseudodojo potentials, but I'm thinking my bands might not be
> correct so I want to compare how they look for different pseudopotentials.
>
> Best,
> Miles Johnson
> PhD Candidate in Applied Physics
> California Institute of Technology
>
>
>
>
>
> _______________________________________________________________________________
> The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare.
> --------------------------------------------------------------------------------
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users


--
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, SNSF
Laboratory Head, PSI Center for Scientific Computing, Theory, and Data
Contact info and websites at http://theossrv1.epfl.ch/Main/Contact
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250214/eae229f8/attachment.html>

From nicola.marzari at epfl.ch  Fri Feb 14 05:37:40 2025
From: nicola.marzari at epfl.ch (Nicola Marzari)
Date: Fri, 14 Feb 2025 12:37:40 +0800
Subject: [QE-users] Absolute Magnetization diverging
In-Reply-To: <SJ0PR03MB585467AD30F01D4587F27E6A91FE2@SJ0PR03MB5854.namprd03.prod.outlook.com>
References: <SJ0PR03MB58540730BE93CFC6B80E047491FF2@SJ0PR03MB5854.namprd03.prod.outlook.com>
 <ce56d9c9-287d-4cfb-8e89-d5f030f32d00@epfl.ch>
 <SJ0PR03MB585467AD30F01D4587F27E6A91FE2@SJ0PR03MB5854.namprd03.prod.outlook.com>
Message-ID: <2f2ad591-3a01-418d-8897-6813f7ad21fa@epfl.ch>

On 14/02/2025 12:35, Johnson, Miles R. wrote:
> Oops, not new to it at this point just misread the docs ? unfortunately 
> SOC is necessary for what im trying to do.

You might still want to make sure you are able to do a collinear 
calculation first.

			nicola


-- 
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, SNSF
Laboratory Head, PSI Center for Scientific Computing, Theory, and Data
Contact info and websites at http://theossrv1.epfl.ch/Main/Contact

From melsa_rose_ducut at dlsu.edu.ph  Mon Feb 17 08:23:56 2025
From: melsa_rose_ducut at dlsu.edu.ph (Melsa Rose Ducut)
Date: Mon, 17 Feb 2025 15:23:56 +0800
Subject: [QE-users] Electron Mobility Calculations
Message-ID: <CAKQnnokgAoN4oy1OzwZxj0t=aAHj5Fasw=i41mkNNBrVmwVVFA@mail.gmail.com>

Good day, everyone! I am trying to calculate the electron mobility of doped
molybdenum disulfide. I am using epw.x as the latest version is now capable
of calculating the electron mobility of 2D materials. However, it is taking
a lot of time, especially the ph.x calculations.

May I know if there is another way to calculate the electron mobility using
the data I already have? I currently have the band structure, PDOS, and
optical properties calculations (imaginary
(?2) and real (?1) parts of the complex dielectric function of the
pristine and doped monolayer MoS2).

Thank you for your assistance.

Regards,

Melsa Rose Ducut
PhD Candidate
DLSU Manila, Philippines

-- 


DISCLAIMER AND CONFIDENTIALITY NOTICE?The information contained in this 
e-mail, including those in its attachments, is confidential and intended 
only for the person(s) or entity(ies) to which it is addressed. If you are 
not an intended recipient, you must not read, copy, store, disclose, 
distribute this message, or act in reliance upon the information contained 
in it. If you received this e-mail in error, please contact the sender and 
delete the material from any computer or system. Any views expressed in 
this message are those of the individual sender and may not necessarily 
reflect the views of De La Salle University.?
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250217/1d344d01/attachment.html>

From yuvam.bhateja at mail.polimi.it  Mon Feb 17 10:18:37 2025
From: yuvam.bhateja at mail.polimi.it (Yuvam Bhateja)
Date: Mon, 17 Feb 2025 09:18:37 +0000
Subject: [QE-users] Sorting issues in transport calculations in Graphene
	nanoribbon
Message-ID: <AS4P251MB079810A1DAC87B110FFEF40FD9FB2@AS4P251MB0798.EURP251.PROD.OUTLOOK.COM>

Greetings Developers,
I am trying to do quantum transport calculations in a pristine graphene nanoribbon (72 atoms) made from an orthorhombic graphene unit cell (12 atoms). So I have used one unit cell per principal layer making sure two principal layers are on either lead side and the conduction area is of 2 unit cells. I am constantly getting the error message while employing automated c2c :
Exiting.......
 Sorting techniques exhausted: Inconsistent number of groups among principal layers

I am using gamma_only calculation for transport. However, I observed that when I used a denser 6x6x1 grid, the system was able to sort the structure into desired principle layers but obviously stopped because transport only works at the gamma point. I am not sure if it was a fluke because I am not able to reproduce that again with the same denser grid input. One additional thing, in my graphene unit cell (12 atoms) bandstructure, the dirac cone is at gamma point.

I am attaching my wannier input files with this email. I would be grateful for any suggestions.

Output:
Maximum imaginary part of the real-space Hamiltonian:     0.009808

 ------------------------------------------------------------------------------
     Maximum real part of the real-space Hamiltonian at each lattice point
         --------------------------------------------------------------
            Lattice point R           Max |H_ij(R)|
                  -1                     2.225353
                   0                    13.201661
                   1                     2.225353
         --------------------------------------------------------------

 Number of unit cells inside the principal layer:     1
 Number of Wannier Functions inside the principal layer:    30
 ------------------------- 2c2 Calculation Type: ------------------------------

 Reading mod_Graphene_6x1.unkg  file

 Sorting WFs into principal layers

 Inconsistent number of groups among principal layers: restarting sorting...

 Sorting WFs into principal layers

 Exiting.......
 Sorting techniques exhausted: Inconsistent number of groups among principal layers

I hope to hear from you soon.

Yours sincerely,
Yuvam Bhateja
Politecnico Di Milano


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250217/63f707b8/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: mod_Graphene_6x1.win
Type: application/octet-stream
Size: 5843 bytes
Desc: mod_Graphene_6x1.win
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250217/63f707b8/attachment.obj>

From singh.60 at kgpian.iitkgp.ac.in  Wed Feb 19 13:42:10 2025
From: singh.60 at kgpian.iitkgp.ac.in (Zimmi Singh)
Date: Wed, 19 Feb 2025 18:12:10 +0530
Subject: [QE-users] Query Regarding Band Structure Changes in DFT+U
	Calculations
Message-ID: <CAKcwWhgtu0ShmNU2x=O0C2Zt2Qm5405=4pKNk-buBieT+B5j7A@mail.gmail.com>

Dear Developers and Community,

I have observed significant changes in the DFT eigenvalues, particularly in
the positions of the conduction band minimum (CBM), when performing DFT+U
calculations.

In standard DFT calculations, the valence band maximum (VBM) is located at
the ? point, while the CBM appears between ? and M. However, upon applying
a Hubbard U correction (U= 2 eV), the conduction band states shift upward
for the spin-down channel and downward for the spin-up channel.
Additionally, the CBM relocates to the K point in the Brillouin zone (see
the attached image). Notably, the overall topology of the CBM is
drastically altered in the DFT+U band structure. Furthermore, the projected
density of states reveals a significant change in occupancy.

I would appreciate any insights into whether such modifications are
expected when incorporating Hubbard U corrections or if there might be an
issue in my calculations.

I sincerely appreciate your time and suggestions.

[image: dft_and_dft+u-min.jpg]

-- 
*Best Regards*
Zimmi Singh

*Research_Scholar *


*Department of Metallurgical and Materials Engineering Indian Institute of
Technology, Kharagpur Kharagpur, India*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250219/828d0f3a/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: dft_and_dft+u-min.jpg
Type: image/jpeg
Size: 113150 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250219/828d0f3a/attachment.jpg>

From degironc at sissa.it  Wed Feb 19 14:16:46 2025
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Wed, 19 Feb 2025 14:16:46 +0100
Subject: [QE-users] Query Regarding Band Structure Changes in DFT+U
 Calculations
In-Reply-To: <CAKcwWhgtu0ShmNU2x=O0C2Zt2Qm5405=4pKNk-buBieT+B5j7A@mail.gmail.com>
References: <CAKcwWhgtu0ShmNU2x=O0C2Zt2Qm5405=4pKNk-buBieT+B5j7A@mail.gmail.com>
Message-ID: <8400dab9-bbe9-470c-88e3-7bcb3c72e551@sissa.it>

this is what DFT+U is meant to do... you discourage partial occupation 
of certain localized orbitals. this of course changes the band structure 
and the share of different atomic l components for each state.

this is a desired effect when for instance you want to? open a gap in a 
material that otherwise would show partial occupation of these occupied 
orbitals... for instance FeO or Ce2O3

in your case the d bands are already either completely? occupied or 
completely empty... the U term just shifts them down or up according to 
the value of U you choose, changing the hybridization with the other 
states.

stefano

On 19/02/25 13:42, Zimmi Singh wrote:
> Dear Developers and Community,
>
> I have observed significant changes in the DFT eigenvalues, 
> particularly in the positions of the conduction band minimum (CBM), 
> when performing DFT+U calculations.
>
> In standard DFT calculations, the valence band maximum (VBM) is 
> located at the ? point, while the CBM appears between ? and 
> M.?However, upon applying a Hubbard U correction (U= 2 eV), the 
> conduction band states shift upward for the spin-down channel and 
> downward for the spin-up channel. Additionally, the CBM relocates to 
> the K point in the Brillouin zone (see the attached image). Notably, 
> the overall topology of the CBM is drastically altered in the DFT+U 
> band structure. Furthermore, the projected density of states reveals a 
> significant change in occupancy.
>
> I would appreciate any insights into whether such modifications are 
> expected when incorporating Hubbard U corrections or if there might be 
> an issue in my calculations.
>
> I sincerely appreciate your time and suggestions.
>
> dft_and_dft+u-min.jpg
>
> -- 
> *Best Regards*
> Zimmi Singh
> /Research_Scholar
> /
> /Department of Metallurgical and Materials Engineering
> Indian Institute of Technology, Kharagpur
> Kharagpur, India/
>
>
> _______________________________________________________________________________
> The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare.
> --------------------------------------------------------------------------------
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing listusers at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250219/775c864a/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: dft_and_dft+u-min.jpg
Type: image/jpeg
Size: 113150 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250219/775c864a/attachment.jpg>

From sofiascozziero at cnea.gob.ar  Wed Feb 19 15:47:23 2025
From: sofiascozziero at cnea.gob.ar (Sofia Anna SCOZZIERO)
Date: Wed, 19 Feb 2025 11:47:23 -0300 (ART)
Subject: [QE-users] Pseudo generation for meta-GGAs
Message-ID: <405354760.1326078.1739976443762.JavaMail.zimbra@cnea.ar>

Hello everyone, 

I'm trying to do some stress calculations with R2SCAN, and the results are pretty bad using PBE pseudos instead of proper SCAN pseudos as it's been discussed on this forum before. I got some pseudos from Yi Yao's repo [ https://yaoyi92.github.io/scan-tm-pseudopotentials.html | https://yaoyi92.github.io/scan-tm-pseudopotentials.html ] which work pretty good, however I'm running into the problem that I'm missing the pseudo for one of the elements in my system, namely Zr. So, I'm trying to get into pseudo generation to make one for Zr, but the codes I've been able to run so far (ONCVPSP and QE's ld1.x) don't support meta XCs at least on their default branches. 

Summing up I'm asking if there's a branch of QE's ld1.x where meta XCs are allowed? From what I've tested, the all electron SCF calculation runs well, so I guess it's the " gener_pseudo " routine which has not been adapted to metas? Are there any plans to do it? If not, can anyone suggest alternatives? 

Thanks in advance and best regards, 

-- 
Lic. Sof?a Anna Scozziero 

Comisi?n Nacional de Energ?a At?mica 
Gerencia de Reactores y Centrales Nucleares 

Oficina 15, 1er Piso, Edificio 3 
Centro At?mico Constituyentes 
Av. General Paz 1499, Villa Maip? CP1650 

Interno: 7227 
e-mail: sofiascozziero at cnea.gob.ar 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250219/121d62b8/attachment.html>

From Michal.Husak at vscht.cz  Wed Feb 19 18:36:43 2025
From: Michal.Husak at vscht.cz (Husak Michal)
Date: Wed, 19 Feb 2025 17:36:43 +0000
Subject: [QE-users] Pseudo generation for meta-GGAs
In-Reply-To: <405354760.1326078.1739976443762.JavaMail.zimbra@cnea.ar>
References: <405354760.1326078.1739976443762.JavaMail.zimbra@cnea.ar>
Message-ID: <2f8991992d2b4ff9b318a315c011525c@vscht.cz>

Hi

Try to switch from QE to CASTEP. It have build in on the fly pseudopotential generator working excelent with R2SCAN. It is free after registration.

Michal Husak
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Sofia Anna SCOZZIERO via users <users at lists.quantum-espresso.org>
Sent: Wednesday, February 19, 2025 3:47:23 PM
To: users
Subject: [QE-users] Pseudo generation for meta-GGAs

Hello everyone,

I'm trying to do some stress calculations with R2SCAN, and the results are pretty bad using PBE pseudos instead of proper SCAN pseudos as it's been discussed on this forum before. I got some pseudos from Yi Yao's repo https://yaoyi92.github.io/scan-tm-pseudopotentials.html which work pretty good, however I'm running into the problem that I'm missing the pseudo for one of the elements in my system, namely Zr. So, I'm trying to get into pseudo generation to make one for Zr, but the codes I've been able to run so far (ONCVPSP and QE's ld1.x) don't support meta XCs at least on their default branches.

Summing up I'm asking if there's a branch of QE's ld1.x where meta XCs are allowed? From what I've tested, the all electron SCF calculation runs well, so I guess it's the "gener_pseudo" routine which has not been adapted to metas? Are there any plans to do it? If not, can anyone suggest alternatives?

Thanks in advance and best regards,

--
Lic. Sof?a Anna Scozziero

Comisi?n Nacional de Energ?a At?mica
Gerencia de Reactores y Centrales Nucleares

Oficina 15, 1er Piso, Edificio 3
Centro At?mico Constituyentes
Av. General Paz 1499, Villa Maip? CP1650

Interno: 7227
e-mail: sofiascozziero at cnea.gob.ar

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250219/45210238/attachment.html>

From yuvam.bhateja at mail.polimi.it  Thu Feb 20 13:06:38 2025
From: yuvam.bhateja at mail.polimi.it (Yuvam Bhateja)
Date: Thu, 20 Feb 2025 12:06:38 +0000
Subject: [QE-users] Transport calculation in wannier90 with ht_read = .true.
Message-ID: <AS4P251MB0798F14464AF657CB34020B2D9C42@AS4P251MB0798.EURP251.PROD.OUTLOOK.COM>

Greetings developers,

I am trying to understand how to perform transport calculations with wannier90. I am having trouble employing lcr transport with externally supplied Hamiltonians (ht_read = .true.). I understood that seedname_htL, seedname_htR and seedname_htC can be obtained by running bulk transport calculations, but how can I generate a  seedname_htLC (and seedname_htL, seedname_htCR)?
I want to try this with some of the simple examples like the Na chain in the tutorials or graphene sheet. I couldn't find specific tutorials employing ht_read=.true.
I would be grateful for suggestions.
Yours sincerely,
Yuvam
Politecnico Di Milano


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250220/06fa05f7/attachment.html>

From sofiascozziero at cnea.gob.ar  Thu Feb 20 14:15:08 2025
From: sofiascozziero at cnea.gob.ar (Sofia Anna SCOZZIERO)
Date: Thu, 20 Feb 2025 10:15:08 -0300 (ART)
Subject: [QE-users] Pseudo generation for meta-GGAs
In-Reply-To: <2f8991992d2b4ff9b318a315c011525c@vscht.cz>
References: <405354760.1326078.1739976443762.JavaMail.zimbra@cnea.ar>
 <2f8991992d2b4ff9b318a315c011525c@vscht.cz>
Message-ID: <363001877.1538501.1740057308262.JavaMail.zimbra@cnea.ar>

Thanks for the suggestion Michal, I'll be looking into it. 

Best 


De: "Husak Michal" <Michal.Husak at vscht.cz> 
Para: "Sofia Anna SCOZZIERO" <sofiascozziero at cnea.gob.ar>, "Quantum ESPRESSO users Forum" <users at lists.quantum-espresso.org> 
Enviados: Mi?rcoles, 19 de Febrero 2025 14:36:43 
Asunto: Re: Pseudo generation for meta-GGAs 

Hi 

Try to switch from QE to CASTEP. It have build in on the fly pseudopotential generator working excelent with R2SCAN. It is free after registration. 

Michal Husak 

From: users <users-bounces at lists.quantum-espresso.org> on behalf of Sofia Anna SCOZZIERO via users <users at lists.quantum-espresso.org> 
Sent: Wednesday, February 19, 2025 3:47:23 PM 
To: users 
Subject: [QE-users] Pseudo generation for meta-GGAs 
Hello everyone, 

I'm trying to do some stress calculations with R2SCAN, and the results are pretty bad using PBE pseudos instead of proper SCAN pseudos as it's been discussed on this forum before. I got some pseudos from Yi Yao's repo [ https://yaoyi92.github.io/scan-tm-pseudopotentials.html | 
https://yaoyi92.github.io/scan-tm-pseudopotentials.html ] which work pretty good, however I'm running into the problem that I'm missing the pseudo for one of the elements in my system, namely Zr. So, I'm trying to get into pseudo generation to make one for Zr, but the codes I've been able to run so far (ONCVPSP and QE's ld1.x) don't support meta XCs at least on their default branches. 

Summing up I'm asking if there's a branch of QE's ld1.x where meta XCs are allowed? From what I've tested, the all electron SCF calculation runs well, so I guess it's the " gener_pseudo " routine which has not been adapted to metas? Are there any plans to do it? If not, can anyone suggest alternatives? 

Thanks in advance and best regards, 

-- 
Lic. Sof?a Anna Scozziero 

Comisi?n Nacional de Energ?a At?mica 
Gerencia de Reactores y Centrales Nucleares 

Oficina 15, 1er Piso, Edificio 3 
Centro At?mico Constituyentes 
Av. General Paz 1499, Villa Maip? CP1650 

Interno: 7227 
e-mail: sofiascozziero at cnea.gob.ar 


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250220/c0af7317/attachment.html>

From sally.issa1 at outlook.com  Fri Feb 21 17:25:45 2025
From: sally.issa1 at outlook.com (sally issa)
Date: Fri, 21 Feb 2025 16:25:45 +0000
Subject: [QE-users] QE for HgTe with Spin-Orbit Coupling
Message-ID: <AS8PR10MB49170E6628DDA397BB3A752FA0C72@AS8PR10MB4917.EURPRD10.PROD.OUTLOOK.COM>

Dear all,
I am currently working on an optimization for the ecutwfc parameter in Quantum Espresso for HgTe, including spin-orbit coupling. However, I suspect there might be an error in my input file.
Has anyone previously performed a Quantum Espresso calculation for HgTe considering spin-orbit coupling? If so, could you kindly share your experience or offer guidance on any potential mistakes in the input? Any help would be greatly appreciated!
Thank you in advance for your time and assistance.
Best regards,
Sally
FYI:
PP:
  Hg  200.59  Hg.rel-pz-dn-kjpaw_psl.0.2.2.UPF
  Te  127.60  Te.rel-pz-dn-kjpaw_psl.0.2.2.UPF
------
for ECUT in 30 40 50 60 70; do
    ECUTRHO=$((8 * ECUT))
here my input :>>>>
&CONTROL
  calculation = 'vc-relax'
  prefix = 'HgTe'
  pseudo_dir = "$PSEUDO_DIR"
  outdir = "$OUT_DIR"
  nstep = 100              ! Limit relaxation steps
  verbosity = 'high'
  tprnfor = .true.
  tstress = .true.
  etot_conv_thr = 1.0d-6
  forc_conv_thr = 1.0d-3
/
&SYSTEM
  ibrav = 2
  celldm(1) = 12.22  !bohr (Experimental lattice constant for HgTe = 6.46 ?)
  nat = 2
  ntyp = 2
  ecutwfc = $ECUT
  ecutrho = $ECUTRHO
  lspinorb = .true.       ! Include spin-orbit interactions
  noncolin = .true.       ! Non-collinear magnetism for SOC
/
&ELECTRONS
  electron_maxstep = 500
  conv_thr = 1.0d-9
  mixing_beta = 0.7
  diagonalization = 'david'  ! cg: Conjugate Gradient method for better SCF stability
/
&IONS
  ion_dynamics = 'bfgs'
/
&CELL
  cell_dynamics = 'bfgs'
  cell_dofree = 'all'
/
$ATOMIC_SPECIES
$ATOMIC_POSITIONS
K_POINTS automatic
  6 6 6 0 0 0
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250221/509ce407/attachment.html>

From knppkm at naver.com  Sun Feb 23 11:29:13 2025
From: knppkm at naver.com (=?utf-8?B?67CV6riw66qF?=)
Date: Sun, 23 Feb 2025 19:29:13 +0900
Subject: [QE-users] =?utf-8?q?QE_for_HgTe_with_Spin-Orbit_Coupling?=
In-Reply-To: <AS8PR10MB49170E6628DDA397BB3A752FA0C72@AS8PR10MB4917.EURPRD10.PROD.OUTLOOK.COM>
References: <AS8PR10MB49170E6628DDA397BB3A752FA0C72@AS8PR10MB4917.EURPRD10.PROD.OUTLOOK.COM>
Message-ID: <9632c9362c9f1ddff11256d8ddc90b0@cweb017.nm>

You didn't include atomic_species and atomic_positions information.
Plus, sometimes you have to calculate all k-point, if you do spin_orbit cal.

Thank you.

Gimyung Park
Yonsei University
-----Original Message-----
From: "sally issa"<sally.issa1 at outlook.com>
To: "users at lists.quantum-espresso.org"<users at lists.quantum-espresso.org>;
Cc:
Sent: 2025-02-22 (?) 01:25:45 (GMT+09:00)
Subject: [QE-users] QE for HgTe with Spin-Orbit Coupling

Dear all,
I am currently working on an optimization for the ecutwfc parameter in Quantum Espresso for HgTe, including spin-orbit coupling. However, I suspect there might be an error in my input file.
Has anyone previously performed a Quantum Espresso calculation for HgTe considering spin-orbit coupling? If so, could you kindly share your experience or offer guidance on any potential mistakes in the input? Any help would be greatly appreciated!
Thank you in advance for your time and assistance.
Best regards,
Sally
FYI:
PP:
  Hg  200.59  Hg.rel-pz-dn-kjpaw_psl.0.2.2.UPF
  Te  127.60  Te.rel-pz-dn-kjpaw_psl.0.2.2.UPF
------
for ECUT in 30 40 50 60 70; do
    ECUTRHO=$((8 * ECUT))
here my input :>>>>
&CONTROL
  calculation = 'vc-relax'
  prefix = 'HgTe'
  pseudo_dir = "$PSEUDO_DIR"
  outdir = "$OUT_DIR"
  nstep = 100              ! Limit relaxation steps
  verbosity = 'high'
  tprnfor = .true.
  tstress = .true.
  etot_conv_thr = 1.0d-6
  forc_conv_thr = 1.0d-3
/
&SYSTEM
  ibrav = 2
  celldm(1) = 12.22  !bohr (Experimental lattice constant for HgTe = 6.46 ?)
  nat = 2
  ntyp = 2
  ecutwfc = $ECUT
  ecutrho = $ECUTRHO
  lspinorb = .true.       ! Include spin-orbit interactions
  noncolin = .true.       ! Non-collinear magnetism for SOC
/
&ELECTRONS
  electron_maxstep = 500
  conv_thr = 1.0d-9
  mixing_beta = 0.7
  diagonalization = 'david'  ! cg: Conjugate Gradient method for better SCF stability
/
&IONS
  ion_dynamics = 'bfgs'
/
&CELL
  cell_dynamics = 'bfgs'
  cell_dofree = 'all'
/
$ATOMIC_SPECIES
$ATOMIC_POSITIONS
K_POINTS automatic
  6 6 6 0 0 0
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250223/30ccbe5d/attachment.html>

From chirantan.pramanik at weizmann.ac.il  Sun Feb 23 15:44:34 2025
From: chirantan.pramanik at weizmann.ac.il (Chirantan Pramanik)
Date: Sun, 23 Feb 2025 14:44:34 +0000
Subject: [QE-users] relax calculation on MD snapshots
Message-ID: <VI1P191MB0286D9B867A48EE3557F16A9B9C12@VI1P191MB0286.EURP191.PROD.OUTLOOK.COM>

Hello,

I need to calculate phonon for some structures of Mg in water obtained from MD simulations. I ran AIMD at 300K and performed 16000 steps with 1 fs time step. Then, I collected equidistant snapshots from the temperature-stabilized region to compute phonon. However, according to a few previous studies, they optimized all atomic coordinates of the MD snapshots to get the reliable phonon required for isotopic study. When I try to optimize, the structures never converge. I tried using more steps and lower thresholds. But does not work. Please help to solve this. Also, as the Mg ion resides in the same water cage at this time, should most of the snapshots give the same optimized structure?

Regards,
Chirantan




Chirantan Pramanik
Postdoctoral Researcher
Dept. of Earth and Planetary Sciences
Weizmann Institute of Science
Rehovot, Israel
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250223/6a895fd9/attachment.html>

From giuseppe.mattioli at ism.cnr.it  Sun Feb 23 15:57:11 2025
From: giuseppe.mattioli at ism.cnr.it (Giuseppe Mattioli)
Date: Sun, 23 Feb 2025 15:57:11 +0100
Subject: [QE-users] relax calculation on MD snapshots
In-Reply-To: <VI1P191MB0286D9B867A48EE3557F16A9B9C12@VI1P191MB0286.EURP191.PROD.OUTLOOK.COM>
Message-ID: <20250223155712.Horde.cgUlctwT5Iwssl-xFZgIQDd@webmail.sic.rm.cnr.it>


Dear Chirantan
As detailed in thousands of previous posts, it is totally useless to  
say "it does not converge" without providing all the details (input,  
output, QE version, pseudopotentials,...)
HTH
Giuseppe

Quoting Chirantan Pramanik <chirantan.pramanik at weizmann.ac.il>:

> Hello,
>
> I need to calculate phonon for some structures of Mg in water  
> obtained from MD simulations. I ran AIMD at 300K and performed 16000  
> steps with 1 fs time step. Then, I collected equidistant snapshots  
> from the temperature-stabilized region to compute phonon. However,  
> according to a few previous studies, they optimized all atomic  
> coordinates of the MD snapshots to get the reliable phonon required  
> for isotopic study. When I try to optimize, the structures never  
> converge. I tried using more steps and lower thresholds. But does  
> not work. Please help to solve this. Also, as the Mg ion resides in  
> the same water cage at this time, should most of the snapshots give  
> the same optimized structure?
>
> Regards,
> Chirantan
>
>
>
>
> Chirantan Pramanik
> Postdoctoral Researcher
> Dept. of Earth and Planetary Sciences
> Weizmann Institute of Science
> Rehovot, Israel



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: <giuseppe.mattioli at ism.cnr.it>


From abdul.muhaymin at bilkent.edu.tr  Sun Feb 23 22:32:57 2025
From: abdul.muhaymin at bilkent.edu.tr (Abdul Muhaymin)
Date: Mon, 24 Feb 2025 00:32:57 +0300
Subject: [QE-users] gww.x doesn't support `-in` flag
Message-ID: <b4df6bb2-56fa-45ae-acd8-a3cd65ca9f41@bilkent.edu.tr>

Hello everyone,

I wanted to inform that while pw.x and pw4gww.x support `-in` flag as 
well as standard input redirection `<`, the gww.x seems to only support 
input redirection using < and gives error for using `-in` flag. Where 
can we check which executables support which flags? is there a list?

Sincerely,
Abdul Muhaymin
Graduate student, Institute of Material Science and Nanotechnology (UNAM)
Bilkent University, Ankara


From songkn at bgi-graphene.com  Mon Feb 24 13:39:58 2025
From: songkn at bgi-graphene.com (=?UTF-8?B?5a6L5YWL5qWg?=)
Date: Mon, 24 Feb 2025 20:39:58 +0800
Subject: [QE-users] =?utf-8?q?Format_of_the_dynamical_matrix?=
Message-ID: <f1b0d041-12ea-40d0-877c-037ab07cba2e.songkn@bgi-graphene.com>

Dear All,
I am trying to extract the dynamical matrix, generated by the ph.x code.
Would anyone please tell me the format of this file, which stores the dynamical matrix?
Is there any online example, explaining the content of this file?
Thank you in advance.
Kind regards,
Kieran
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250224/e5c493cf/attachment.html>

From minkyu.park at simulation.re.kr  Tue Feb 25 02:30:24 2025
From: minkyu.park at simulation.re.kr (Minkyu Park)
Date: Tue, 25 Feb 2025 10:30:24 +0900
Subject: [QE-users] =?utf-8?b?W1dlYmluYXIgQW5ub3VuY2VtZW50XSDwnZeo8J2Xuw==?=
	=?utf-8?b?8J2XsfCdl7LwnZe/8J2YgPCdmIHwnZeu8J2Xu/Cdl7HwnZe28J2Xuw==?=
	=?utf-8?b?8J2XtCDwnZeu8J2Xu/Cdl7Eg8J2XlPCdl73wnZe98J2XufCdmIbwnZe2?=
	=?utf-8?b?8J2Xu/Cdl7Qg8J2Xp/Cdl7XwnZey8J2Xv/Cdl7rwnZe88J2XsfCdmIY=?=
	=?utf-8?b?8J2Xu/Cdl67wnZe68J2XtvCdl7Ag8J2XlvCdl67wnZe58J2XsPCdmII=?=
	=?utf-8?b?8J2XufCdl67wnZiB8J2XtvCdl7zwnZe78J2YgCB3aXRoIPCdl6DwnZeu?=
	=?utf-8?b?8J2YgfCdl7LwnZe/8J2XtvCdl67wnZe58J2YgCDwnZem8J2XvvCdmII=?=
	=?utf-8?b?8J2XrvCdl7/wnZey?=
Message-ID: <CAFqeai__+G402eB=haGj9WMi98okBcFWpRc8LU+CAvu4+6Rt9Q@mail.gmail.com>

Free Register : *https://www.materialssquare.com/webinar*
<https://l.facebook.com/l.php?u=https%3A%2F%2Fwww.materialssquare.com%2Fwebinar%3Ffbclid%3DIwZXh0bgNhZW0CMTAAAR2-lOtKektljChfZca1NU_EaFvsrSecXtLquPgufKoPODQS2Jz8pZjq1MQ_aem_MLaO-di_d0vNkGCQhrJMBA&h=AT28JHYkBVRsLFSnzlZHLWdegkkZRLVpGH7i0DsLMDfz9-AQA2JUVTWe6p2VGBr-ATxcNzcL1qoTowplXYN6e_sgHm2Q22Tu5RxWyTg1yZXGuYX8O_amLXPX6dH8HNaYYqJBhQ6ipA&__tn__=-UK-R&c%5b0%5d=AT2N4sarFV8wKBQjUdjYHI5FdfNsNakNXZORfGfMaaVhkrnsvnLtSboJV2JFedqviMUCCOdZH9SuObilprrfhDtLsg9KdjYxOhmLEbJH9n3m-WXCakbP7RZonRxALsev4LD-cLL2jlFAUsJZpB1jnQ9sYPE>

YouTube : https://www.youtube.com/@MaterialsSquare





Dear my colleagues, this is Minkyu Park from Virtual Lab and currently
responsible for the Vice President. Today, I would like to introduce useful
webinar regarding thermodynamics calculation with ?OpenCalphad? at
Materials Square.



Thermodynamic calculations play a crucial role in materials science,
particularly in *predicting and controlling the microstructure of metals
and alloys*. Understanding phase equilibrium helps researchers determine
which phases form under specific conditions, *enabling precise material
design and optimization*. Computational simulations provide an effective
way to analyze these phenomena and improve material properties.



In this webinar, *we will introduce the phase equilibrium calculation
service offered by Materials Square, based on OpenCalphad*. This service
helps researchers predict microstructural changes in various metallic
systems. Phase diagrams generated through the ?Calphad? method contain
essential information about phase transformations and microstructures,
making them widely used in metallic materials research. We will demonstrate
how to perform phase equilibrium calculations in Materials Square and
interpret the state diagrams obtained from these calculations.



We invite you to join us for this insightful session to enhance your
understanding of phase equilibrium analysis and its applications in
materials research. Don't miss this opportunity to explore powerful
computational tools for microstructural predictions. We look forward to
your participation!





???? & ????:

Wed, Mar 19, 2025, 17:00 ~ 18:00 | Los Angeles

Wed, Mar 19, 2025, 20:00 ~ 21:00 | New York

Thu, Mar 20, 2025, 02:00 ~ 03:00 | Paris

Thu, Mar 20, 2025, 04:00 ~ 05:00 | Riyadh

Thu, Mar 20, 2025, 06:30 ~ 07:30 | New Delhi

Thu, Mar 20, 2025, 10:00 ~ 11:00 | Seoul



Free Register : https://www.materialssquare.com/webinar
<https://l.facebook.com/l.php?u=https%3A%2F%2Fwww.materialssquare.com%2Fwebinar%3Ffbclid%3DIwZXh0bgNhZW0CMTAAAR2-lOtKektljChfZca1NU_EaFvsrSecXtLquPgufKoPODQS2Jz8pZjq1MQ_aem_MLaO-di_d0vNkGCQhrJMBA&h=AT28JHYkBVRsLFSnzlZHLWdegkkZRLVpGH7i0DsLMDfz9-AQA2JUVTWe6p2VGBr-ATxcNzcL1qoTowplXYN6e_sgHm2Q22Tu5RxWyTg1yZXGuYX8O_amLXPX6dH8HNaYYqJBhQ6ipA&__tn__=-UK-R&c%5b0%5d=AT2N4sarFV8wKBQjUdjYHI5FdfNsNakNXZORfGfMaaVhkrnsvnLtSboJV2JFedqviMUCCOdZH9SuObilprrfhDtLsg9KdjYxOhmLEbJH9n3m-WXCakbP7RZonRxALsev4LD-cLL2jlFAUsJZpB1jnQ9sYPE>

YouTube : https://www.youtube.com/@MaterialsSquare

-- 
*Virtual Lab Inc.*
*Minkyu Park*
Vice President
T. +82 2 3293 0204  |  C. +82 10 9164 7073
E. minkyu.park at virtuallab.co.kr <designy at virtuallab.co.kr>  |  *H*.
https://www.virtuallab.co.kr <https://www.virtuallab.co.kr/en/home-2>
*A*. (04799) 1024, 49 Achaean-ro 17-gil, 38 Wangsimni-ro, Seongdong-gu,
Seoul, South Korea




   *Scientific Research on the Cloud*

*Service*. https://www.matsq.com
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250225/5938cdfe/attachment.html>

From wolf.christoph at qns.science  Tue Feb 25 02:44:03 2025
From: wolf.christoph at qns.science (Christoph Wolf)
Date: Tue, 25 Feb 2025 10:44:03 +0900
Subject: [QE-users] Problem stabilizing a di-anionic molecule
Message-ID: <CAMC_G_7_4CDUujxBNCsNwS5xsA697YZ3wzpWFadKjR6wSdYwQg@mail.gmail.com>

Dear all,

I am facing a tricky system: I am trying to calculate the anion and
di-anion of a small polycyclic aromatic hydrocarbon system (~20-25 atoms).

I am using ONCV PPs and B3LYP just for completeness.

The neutral molecule is closed shell (66 electrons for example) and the
anion (67 e-) is a radical, both converge fast and to meaningful results.
However it seems almost impossible to me to stabilize the di-anion (68 e-).
A closed shell (total magnetic moment = 0) does not converge at all, a
bi-radical (mtot=2) converges numerically but the resulting cell seems to
have a lot of charge "outside the molecule" when I calculate the charge
difference between anion and di-anion (pp plot_num =0 and then take the
difference between two calculations). Also the projwfc.x output for the
di-anion has a lot of "nondescript" states:


 ==== e(  33) =    -4.37227 eV ====
    |psi|^2 = 0.985
==== e(  34) =    -1.39249 eV ====

    |psi|^2 = 0.001
==== e(  35) =    -1.07395 eV ====
...
==== e(  50) =    -0.36725 eV ====
    |psi|^2 = 0.933


Any trick to help the system localize the additional charge better?

Any help or comment is as always much appreciated!

Ciao!
Chris
-- 
Christoph Wolf
IBS Center for Quantum Nanoscience
Seoul, South Korea

-- 
 <https://stm25.org/>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250225/1831238a/attachment.html>

From nicola.marzari at epfl.ch  Tue Feb 25 08:31:06 2025
From: nicola.marzari at epfl.ch (Nicola Marzari)
Date: Tue, 25 Feb 2025 08:31:06 +0100
Subject: [QE-users] Problem stabilizing a di-anionic molecule
In-Reply-To: <CAMC_G_7_4CDUujxBNCsNwS5xsA697YZ3wzpWFadKjR6wSdYwQg@mail.gmail.com>
References: <CAMC_G_7_4CDUujxBNCsNwS5xsA697YZ3wzpWFadKjR6wSdYwQg@mail.gmail.com>
Message-ID: <294eb5c3-ecac-48d9-8123-f698e8801efc@epfl.ch>



Dear Chris,


we discuss this problem quite extensively here: 
https://pubs.acs.org/doi/10.1021/acs.jctc.9b00552

In addition, approximate DFT functionals do a poor job in describing 
these extra electrons, that are very delocalized (interestingly, CCSD(T) 
also struggles because the basis sets don't really extend far enough).

So, not sure there are ideal solutions, and if what you get is actually 
accurate; Perdew-Zunger SIC applied only to the extra electrons could 
also help.

Some of this is also discussed here, in terms of weakly dipole-bound 
electrons: https://pubs.acs.org/doi/10.1021/acs.jctc.6b00145 .

But in general it's a tough problem, so don't expect a simple solution.

			nicola




On 25/02/2025 02:44, Christoph Wolf wrote:
> Dear all,
> 
> I am facing a tricky system: I am trying to calculate the anion and di- 
> anion of a small polycyclic aromatic hydrocarbon system (~20-25 atoms).
> 
> I am using ONCV PPs and B3LYP just for completeness.
> 
> The neutral molecule is closed shell (66 electrons for example) and the 
> anion (67 e-) is a radical, both converge fast and to meaningful 
> results. However it seems almost impossible to me to stabilize the di- 
> anion (68 e-). A closed shell (total magnetic moment = 0) does not 
> converge at all, a bi-radical (mtot=2) converges numerically but the 
> resulting cell seems to have a lot of charge "outside the molecule" when 
> I calculate the charge difference between anion and di-anion (pp 
> plot_num =0 and then take the difference between two calculations). Also 
> the projwfc.x output for the di-anion has a lot of "nondescript" states:
> 
> 
>  ?==== e(? 33) =? ? -4.37227 eV ====
>  ? ? |psi|^2 = 0.985
> ==== e(? 34) =? ? -1.39249 eV ====
>  ? ? |psi|^2 = 0.001
> ==== e(? 35) =? ? -1.07395 eV ====
> ...
> ==== e(? 50) =? ? -0.36725 eV ====
>  ? ? |psi|^2 = 0.933
> 
> 
> Any trick to help the system localize the additional charge better?
> 
> Any help or comment is as always much appreciated!
> 
> Ciao!
> Chris
> -- 
> Christoph Wolf
> IBS Center for Quantum Nanoscience
> Seoul, South Korea
> 
> https://stm25.org/ <https://stm25.org/>
> 
> _______________________________________________________________________________
> The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare.
> --------------------------------------------------------------------------------
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users


-- 
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, SNSF
Laboratory Head, PSI Center for Scientific Computing, Theory, and Data
Contact info and websites at http://theossrv1.epfl.ch/Main/Contact

From chirantan.pramanik at weizmann.ac.il  Mon Feb 24 12:14:03 2025
From: chirantan.pramanik at weizmann.ac.il (Chirantan Pramanik)
Date: Mon, 24 Feb 2025 11:14:03 +0000
Subject: [QE-users] relax calculation on MD snapshots
In-Reply-To: <20250223155712.Horde.cgUlctwT5Iwssl-xFZgIQDd@webmail.sic.rm.cnr.it>
References: <VI1P191MB0286D9B867A48EE3557F16A9B9C12@VI1P191MB0286.EURP191.PROD.OUTLOOK.COM>
 <20250223155712.Horde.cgUlctwT5Iwssl-xFZgIQDd@webmail.sic.rm.cnr.it>
Message-ID: <VI1P191MB02862130C38F94D0F5867832B9C02@VI1P191MB0286.EURP191.PROD.OUTLOOK.COM>

The input and output files are attached. I need a physical explanation of why the atomic coordinates do not converge from an MD simulation snapshot. The output shows the accuracy varies periodically but never reaches the target accuracy. This one is with cg diagonalization which is still running.

Regards,
Chirantan
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
Sent: Sunday, February 23, 2025 4:57 PM
To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] relax calculation on MD snapshots

Caution: External Sender. Do not click on links or open attachments unless you recognize the sender.


Dear Chirantan
As detailed in thousands of previous posts, it is totally useless to
say "it does not converge" without providing all the details (input,
output, QE version, pseudopotentials,...)
HTH
Giuseppe

Quoting Chirantan Pramanik <chirantan.pramanik at weizmann.ac.il>:

> Hello,
>
> I need to calculate phonon for some structures of Mg in water
> obtained from MD simulations. I ran AIMD at 300K and performed 16000
> steps with 1 fs time step. Then, I collected equidistant snapshots
> from the temperature-stabilized region to compute phonon. However,
> according to a few previous studies, they optimized all atomic
> coordinates of the MD snapshots to get the reliable phonon required
> for isotopic study. When I try to optimize, the structures never
> converge. I tried using more steps and lower thresholds. But does
> not work. Please help to solve this. Also, as the Mg ion resides in
> the same water cage at this time, should most of the snapshots give
> the same optimized structure?
>
> Regards,
> Chirantan
>
>
>
>
> Chirantan Pramanik
> Postdoctoral Researcher
> Dept. of Earth and Planetary Sciences
> Weizmann Institute of Science
> Rehovot, Israel



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: <giuseppe.mattioli at ism.cnr.it>

_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare.
--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>)
users mailing list users at lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250224/e24b73ed/attachment-0001.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: so4-6000-pw.in
Type: application/octet-stream
Size: 9436 bytes
Desc: so4-6000-pw.in
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250224/e24b73ed/attachment-0002.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: so4-6000-pw.out
Type: application/octet-stream
Size: 970686 bytes
Desc: so4-6000-pw.out
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250224/e24b73ed/attachment-0003.obj>

From giuseppe.mattioli at ism.cnr.it  Tue Feb 25 17:08:32 2025
From: giuseppe.mattioli at ism.cnr.it (Giuseppe Mattioli)
Date: Tue, 25 Feb 2025 17:08:32 +0100
Subject: [QE-users] relax calculation on MD snapshots
In-Reply-To: <VI1P191MB02862130C38F94D0F5867832B9C02@VI1P191MB0286.EURP191.PROD.OUTLOOK.COM>
References: <VI1P191MB0286D9B867A48EE3557F16A9B9C12@VI1P191MB0286.EURP191.PROD.OUTLOOK.COM>
 <20250223155712.Horde.cgUlctwT5Iwssl-xFZgIQDd@webmail.sic.rm.cnr.it>
 <VI1P191MB02862130C38F94D0F5867832B9C02@VI1P191MB0286.EURP191.PROD.OUTLOOK.COM>
Message-ID: <20250225170832.Horde.AUIcQpUdbcbgIc2CO4lO1SU@webmail.sic.rm.cnr.it>


Dear Chirantan
I see a solvated SO4 *neutral* species in your input, and it will  
never converge if you don't add the two missing electrons to obtain  
the proper stable solvated SO4(2-) anion. You should either add again  
the Mg species (this should lead by aufbau principle to the  
localization of 2 electrons on SO4(2-), letting back Mg(2+)) or impose  
a -2 total charge to the supercell, if this is compatible with your  
purposes.
HTH
Giuseppe

Quoting Chirantan Pramanik <chirantan.pramanik at weizmann.ac.il>:

> The input and output files are attached. I need a physical  
> explanation of why the atomic coordinates do not converge from an MD  
> simulation snapshot. The output shows the accuracy varies  
> periodically but never reaches the target accuracy. This one is with  
> cg diagonalization which is still running.
>
> Regards,
> Chirantan
> ________________________________
> From: users <users-bounces at lists.quantum-espresso.org> on behalf of  
> Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
> Sent: Sunday, February 23, 2025 4:57 PM
> To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] relax calculation on MD snapshots
>
> Caution: External Sender. Do not click on links or open attachments  
> unless you recognize the sender.
>
>
> Dear Chirantan
> As detailed in thousands of previous posts, it is totally useless to
> say "it does not converge" without providing all the details (input,
> output, QE version, pseudopotentials,...)
> HTH
> Giuseppe
>
> Quoting Chirantan Pramanik <chirantan.pramanik at weizmann.ac.il>:
>
>> Hello,
>>
>> I need to calculate phonon for some structures of Mg in water
>> obtained from MD simulations. I ran AIMD at 300K and performed 16000
>> steps with 1 fs time step. Then, I collected equidistant snapshots
>> from the temperature-stabilized region to compute phonon. However,
>> according to a few previous studies, they optimized all atomic
>> coordinates of the MD snapshots to get the reliable phonon required
>> for isotopic study. When I try to optimize, the structures never
>> converge. I tried using more steps and lower thresholds. But does
>> not work. Please help to solve this. Also, as the Mg ion resides in
>> the same water cage at this time, should most of the snapshots give
>> the same optimized structure?
>>
>> Regards,
>> Chirantan
>>
>>
>>
>>
>> Chirantan Pramanik
>> Postdoctoral Researcher
>> Dept. of Earth and Planetary Sciences
>> Weizmann Institute of Science
>> Rehovot, Israel
>
>
>
> 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: <giuseppe.mattioli at ism.cnr.it>
>
> _______________________________________________________________________________
> The Quantum ESPRESSO Foundation stands in solidarity with all  
> civilians worldwide who are victims of terrorism, military  
> aggression, and indiscriminate warfare.
> --------------------------------------------------------------------------------
> Quantum ESPRESSO is supported by MaX  
> (www.max-centre.eu<http://www.max-centre.eu>)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



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: <giuseppe.mattioli at ism.cnr.it>


From wolf.christoph at qns.science  Thu Feb 27 05:43:36 2025
From: wolf.christoph at qns.science (Christoph Wolf)
Date: Thu, 27 Feb 2025 13:43:36 +0900
Subject: [QE-users] Problem stabilizing a di-anionic molecule
In-Reply-To: <294eb5c3-ecac-48d9-8123-f698e8801efc@epfl.ch>
References: <CAMC_G_7_4CDUujxBNCsNwS5xsA697YZ3wzpWFadKjR6wSdYwQg@mail.gmail.com>
 <294eb5c3-ecac-48d9-8123-f698e8801efc@epfl.ch>
Message-ID: <CAMC_G_7vTs2yE+DpQLzWhZfVg6hzUDjVO6ScCDXjCiYC+2rJ+w@mail.gmail.com>

Dear Nicola,

Thanks a lot for the input - I will give it a read!

Chris

On Tue, 25 Feb 2025 at 16:31, Nicola Marzari <nicola.marzari at epfl.ch> wrote:

>
>
> Dear Chris,
>
>
> we discuss this problem quite extensively here:
> https://pubs.acs.org/doi/10.1021/acs.jctc.9b00552
>
> In addition, approximate DFT functionals do a poor job in describing
> these extra electrons, that are very delocalized (interestingly, CCSD(T)
> also struggles because the basis sets don't really extend far enough).
>
> So, not sure there are ideal solutions, and if what you get is actually
> accurate; Perdew-Zunger SIC applied only to the extra electrons could
> also help.
>
> Some of this is also discussed here, in terms of weakly dipole-bound
> electrons: https://pubs.acs.org/doi/10.1021/acs.jctc.6b00145 .
>
> But in general it's a tough problem, so don't expect a simple solution.
>
>                         nicola
>
>
>
>
> On 25/02/2025 02:44, Christoph Wolf wrote:
> > Dear all,
> >
> > I am facing a tricky system: I am trying to calculate the anion and di-
> > anion of a small polycyclic aromatic hydrocarbon system (~20-25 atoms).
> >
> > I am using ONCV PPs and B3LYP just for completeness.
> >
> > The neutral molecule is closed shell (66 electrons for example) and the
> > anion (67 e-) is a radical, both converge fast and to meaningful
> > results. However it seems almost impossible to me to stabilize the di-
> > anion (68 e-). A closed shell (total magnetic moment = 0) does not
> > converge at all, a bi-radical (mtot=2) converges numerically but the
> > resulting cell seems to have a lot of charge "outside the molecule" when
> > I calculate the charge difference between anion and di-anion (pp
> > plot_num =0 and then take the difference between two calculations). Also
> > the projwfc.x output for the di-anion has a lot of "nondescript" states:
> >
> >
> >   ==== e(  33) =    -4.37227 eV ====
> >      |psi|^2 = 0.985
> > ==== e(  34) =    -1.39249 eV ====
> >      |psi|^2 = 0.001
> > ==== e(  35) =    -1.07395 eV ====
> > ...
> > ==== e(  50) =    -0.36725 eV ====
> >      |psi|^2 = 0.933
> >
> >
> > Any trick to help the system localize the additional charge better?
> >
> > Any help or comment is as always much appreciated!
> >
> > Ciao!
> > Chris
> > --
> > Christoph Wolf
> > IBS Center for Quantum Nanoscience
> > Seoul, South Korea
> >
> > https://stm25.org/ <https://stm25.org/>
> >
> >
> _______________________________________________________________________________
> > The Quantum ESPRESSO Foundation stands in solidarity with all civilians
> worldwide who are victims of terrorism, military aggression, and
> indiscriminate warfare.
> >
> --------------------------------------------------------------------------------
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> > users mailing list users at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
> --
> ----------------------------------------------------------------------
> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
> Director, National Centre for Competence in Research NCCR MARVEL, SNSF
> Laboratory Head, PSI Center for Scientific Computing, Theory, and Data
> Contact info and websites at http://theossrv1.epfl.ch/Main/Contact
>


-- 
Group Leader "Theory of Quantum Systems at Surfaces"
IBS Center for Quantum Nanoscience
Seoul, South Korea

-- 
 <https://stm25.org/>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250227/1c03caa6/attachment.html>

From mejsam.pazoky at icloud.com  Thu Feb 27 05:53:45 2025
From: mejsam.pazoky at icloud.com (Meysam Pazoki)
Date: Thu, 27 Feb 2025 05:53:45 +0100
Subject: [QE-users] Xsf to cube
Message-ID: <69BF35B8-640F-4AA2-97FF-4914A67B0CAC@icloud.com>

Dear users

Is it any utility to convert xsf files to cube format?

Best Regards, Meysam


Sent from my iPhone

From tone.kokalj at ijs.si  Thu Feb 27 08:30:09 2025
From: tone.kokalj at ijs.si (Tone Kokalj)
Date: Thu, 27 Feb 2025 08:30:09 +0100
Subject: [QE-users] Xsf to cube
In-Reply-To: <69BF35B8-640F-4AA2-97FF-4914A67B0CAC@icloud.com>
References: <69BF35B8-640F-4AA2-97FF-4914A67B0CAC@icloud.com>
Message-ID: <5f5b7d85e2827ab652f9a3df7162dec981cc9367.camel@ijs.si>

On Thu, 2025-02-27 at 05:53 +0100, Meysam Pazoki via users wrote:
> Dear users
> 
> Is it any utility to convert xsf files to cube format?

xcrysden has a xsf2cube program. If you are using Ubuntu/Debian
version, it is located in /usr/lib/xcrysden/xsf2cube, otherwise in
$XCRYSDEN_TOPDIR/bin/xsf2cube; the source is located in
$XCRYSDEN_TOPDIR/F/xsf2cube.f

Usage: xsf2cube file.xsf > file.cube

Regards,
Tone
-- 
Jo?ef Stefan Institute, Ljubljana, Slovenia




From mejsam.pazoky at icloud.com  Thu Feb 27 09:27:12 2025
From: mejsam.pazoky at icloud.com (Meysam Pazoki)
Date: Thu, 27 Feb 2025 09:27:12 +0100
Subject: [QE-users] Xsf to cube
In-Reply-To: <5f5b7d85e2827ab652f9a3df7162dec981cc9367.camel@ijs.si>
References: <5f5b7d85e2827ab652f9a3df7162dec981cc9367.camel@ijs.si>
Message-ID: <36C21FB6-8C28-44CC-A173-7B403E776187@icloud.com>

Thank you Tone,
All the bests
Meysam

Sent from my iPhone

> On 27 Feb 2025, at 08:30, Tone Kokalj <tone.kokalj at ijs.si> wrote:
> 
> ?On Thu, 2025-02-27 at 05:53 +0100, Meysam Pazoki via users wrote:
>> Dear users
>> 
>> Is it any utility to convert xsf files to cube format?
> 
> xcrysden has a xsf2cube program. If you are using Ubuntu/Debian
> version, it is located in /usr/lib/xcrysden/xsf2cube, otherwise in
> $XCRYSDEN_TOPDIR/bin/xsf2cube; the source is located in
> $XCRYSDEN_TOPDIR/F/xsf2cube.f
> 
> Usage: xsf2cube file.xsf > file.cube
> 
> Regards,
> Tone
> -- 
> Jo?ef Stefan Institute, Ljubljana, Slovenia
> 
> 
> 
> _______________________________________________________________________________
> The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare.
> --------------------------------------------------------------------------------
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250227/a98ebf90/attachment.html>

From brdyer at ursinus.edu  Thu Feb 27 20:11:00 2025
From: brdyer at ursinus.edu (Dyer, Brock)
Date: Thu, 27 Feb 2025 19:11:00 +0000
Subject: [QE-users] Details of Automatic FFT Grid Size Calculation
Message-ID: <PH7PR22MB3661BC69230771632662EA09CFCD2@PH7PR22MB3661.namprd22.prod.outlook.com>

Hello all, I have been working quite a bit lately on automating my QE workflow, and as part of that workflow I check the automatically calculated FFT grid sizes for the level of theory that I have been using in order to improve my parallelization.

I have tried tracing down and reading the code that calculates the FFT grid sizes, however I cannot find/understand the actual code to calculate the grid sizes. My current understanding is that the initial parameters to calculate the grid size are 'ecutwfc' and/or 'ecutrho', and the unit cell size, and then there seems to be some more math, and perhaps at the end the final dimensions get calculated in 'fft_ggen.f90'.

What I am looking for ideally is a mathematical formula that includes all of the input parameters and operations required to calculate the FFT grid sizes so that I can implement it into my workflow and hopefully not have to run double calculations to properly parallelize.

Thanks in advance for the help!


Brock Dyer, Ursinus College Class of 2025

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250227/be5f89bd/attachment.html>

From degironc at sissa.it  Thu Feb 27 20:50:24 2025
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Thu, 27 Feb 2025 20:50:24 +0100
Subject: [QE-users] Details of Automatic FFT Grid Size Calculation
In-Reply-To: <PH7PR22MB3661BC69230771632662EA09CFCD2@PH7PR22MB3661.namprd22.prod.outlook.com>
References: <PH7PR22MB3661BC69230771632662EA09CFCD2@PH7PR22MB3661.namprd22.prod.outlook.com>
Message-ID: <2c66e6ea-28dd-4a18-a0bc-2a66f7c293b8@sissa.it>

it's in SUBROUTINE realspace_grid_init? in? FFTXlib/src/file fft_types.f90

 ??????? !
 ???????? ! ... calculate the size of the real-space dense grid for FFT
 ???????? ! ... first, an estimate of nr1,nr2,nr3, based on the max values
 ???????? ! ... of n_i indices in:?? G = i*b_1 + j*b_2 + k*b_3
 ???????? ! ... We use G*a_i = n_i => n_i .le. |Gmax||a_i|
 ???????? !
 ???????? dfft%nr1 = int ( sqrt (gcutm) * sqrt (at(1, 1)**2 + at(2, 
1)**2 + at(3, 1)**2) ) + 1
 ???????? dfft%nr2 = int ( sqrt (gcutm) * sqrt (at(1, 2)**2 + at(2, 
2)**2 + at(3, 2)**2) ) + 1
 ???????? dfft%nr3 = int ( sqrt (gcutm) * sqrt (at(1, 3)**2 + at(2, 
3)**2 + at(3, 3)**2) ) + 1

stefano



On 27/02/25 20:11, Dyer, Brock wrote:
> Hello all, I have been working quite a bit lately on automating my QE 
> workflow, and as part of that workflow I check the automatically 
> calculated FFT grid sizes for the level of theory that I have been 
> using in order to improve my parallelization.
>
> I have tried tracing down and reading the code that calculates the FFT 
> grid sizes, however I cannot find/understand the actual code to 
> calculate the grid sizes. My current understanding is that the initial 
> parameters to calculate the grid size are 'ecutwfc' and/or 'ecutrho', 
> and the unit cell size, and then there seems to be some more math, and 
> perhaps at the end the final dimensions get calculated in 'fft_ggen.f90'.
>
> What I am looking for ideally is a mathematical formula that includes 
> all of the input parameters and operations required to calculate the 
> FFT grid sizes so that I can implement it into my workflow and 
> hopefully not have to run double calculations to properly parallelize.
>
> Thanks in advance for the help!
>
> Brock Dyer, Ursinus College Class of 2025
>
>
>
> _______________________________________________________________________________
> The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare.
> --------------------------------------------------------------------------------
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing listusers at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250227/08560d71/attachment.html>

From chirantan.pramanik at weizmann.ac.il  Thu Feb 27 21:35:11 2025
From: chirantan.pramanik at weizmann.ac.il (Chirantan Pramanik)
Date: Thu, 27 Feb 2025 20:35:11 +0000
Subject: [QE-users] relax calculation on MD snapshots
In-Reply-To: <20250225170832.Horde.AUIcQpUdbcbgIc2CO4lO1SU@webmail.sic.rm.cnr.it>
References: <VI1P191MB0286D9B867A48EE3557F16A9B9C12@VI1P191MB0286.EURP191.PROD.OUTLOOK.COM>
 <20250223155712.Horde.cgUlctwT5Iwssl-xFZgIQDd@webmail.sic.rm.cnr.it>
 <VI1P191MB02862130C38F94D0F5867832B9C02@VI1P191MB0286.EURP191.PROD.OUTLOOK.COM>
 <20250225170832.Horde.AUIcQpUdbcbgIc2CO4lO1SU@webmail.sic.rm.cnr.it>
Message-ID: <VI1P191MB0286610D2D0844E67D95E38AB9CD2@VI1P191MB0286.EURP191.PROD.OUTLOOK.COM>

Dear Prof. Giuseppe,

Yes. This solved the problem. Thank you. I did entire MD with the charge but then completely forgot about that.

Regards,
Chirantan
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
Sent: Tuesday, 25 February 2025 18:08:32
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] relax calculation on MD snapshots

Caution: External Sender. Do not click on links or open attachments unless you recognize the sender.


Dear Chirantan
I see a solvated SO4 *neutral* species in your input, and it will
never converge if you don't add the two missing electrons to obtain
the proper stable solvated SO4(2-) anion. You should either add again
the Mg species (this should lead by aufbau principle to the
localization of 2 electrons on SO4(2-), letting back Mg(2+)) or impose
a -2 total charge to the supercell, if this is compatible with your
purposes.
HTH
Giuseppe

Quoting Chirantan Pramanik <chirantan.pramanik at weizmann.ac.il>:

> The input and output files are attached. I need a physical
> explanation of why the atomic coordinates do not converge from an MD
> simulation snapshot. The output shows the accuracy varies
> periodically but never reaches the target accuracy. This one is with
> cg diagonalization which is still running.
>
> Regards,
> Chirantan
> ________________________________
> From: users <users-bounces at lists.quantum-espresso.org> on behalf of
> Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
> Sent: Sunday, February 23, 2025 4:57 PM
> To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] relax calculation on MD snapshots
>
> Caution: External Sender. Do not click on links or open attachments
> unless you recognize the sender.
>
>
> Dear Chirantan
> As detailed in thousands of previous posts, it is totally useless to
> say "it does not converge" without providing all the details (input,
> output, QE version, pseudopotentials,...)
> HTH
> Giuseppe
>
> Quoting Chirantan Pramanik <chirantan.pramanik at weizmann.ac.il>:
>
>> Hello,
>>
>> I need to calculate phonon for some structures of Mg in water
>> obtained from MD simulations. I ran AIMD at 300K and performed 16000
>> steps with 1 fs time step. Then, I collected equidistant snapshots
>> from the temperature-stabilized region to compute phonon. However,
>> according to a few previous studies, they optimized all atomic
>> coordinates of the MD snapshots to get the reliable phonon required
>> for isotopic study. When I try to optimize, the structures never
>> converge. I tried using more steps and lower thresholds. But does
>> not work. Please help to solve this. Also, as the Mg ion resides in
>> the same water cage at this time, should most of the snapshots give
>> the same optimized structure?
>>
>> Regards,
>> Chirantan
>>
>>
>>
>>
>> Chirantan Pramanik
>> Postdoctoral Researcher
>> Dept. of Earth and Planetary Sciences
>> Weizmann Institute of Science
>> Rehovot, Israel
>
>
>
> 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: <giuseppe.mattioli at ism.cnr.it>
>
> _______________________________________________________________________________
> The Quantum ESPRESSO Foundation stands in solidarity with all
> civilians worldwide who are victims of terrorism, military
> aggression, and indiscriminate warfare.
> --------------------------------------------------------------------------------
> Quantum ESPRESSO is supported by MaX
> (www.max-centre.eu<http://www.max-centre.eu<http://www.max-centre.eu<http://www.max-centre.eu>>)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



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: <giuseppe.mattioli at ism.cnr.it>

_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare.
--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>)
users mailing list users at lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250227/3ea4b491/attachment.html>