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fixed upfs for all current elements #105

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fixed upfs for all current elements #105

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17ade68
fixed upfs for all current elements
bkincaid256 Apr 19, 2024
ce343b3
reversed the change to local channel on Al.ccECP and Si.ccECP
bkincaid256 Apr 24, 2024
8340b42
Fixed the SOREP upf PP_ADDINFO section as mentioned by Kayahan. It no…
Jan 21, 2025
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3 changes: 2 additions & 1 deletion recipes/Ag/ccECP/Ag.ccECP.AREP.rpt
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Original file line number Diff line number Diff line change
Expand Up @@ -117,6 +117,7 @@ pbe
500 0.00 -
510 0.00 -

############################################################

### AE report ########################################

Expand Down Expand Up @@ -152,7 +153,7 @@ pbe

========== No ghosts in potential!!==========

E_tot = -289.0035643111 Ry
E_tot = -289.0035643110 Ry

### KE report ########################################

Expand Down
2,265 changes: 1,133 additions & 1,132 deletions recipes/Ag/ccECP/Ag.ccECP.AREP.upf
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1 change: 1 addition & 0 deletions recipes/Ag/ccECP/Ag.ccECP.SOREP.rpt
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Original file line number Diff line number Diff line change
Expand Up @@ -123,6 +123,7 @@ pbe
500 0.00 -
510 0.00 -

############################################################

### AE report ########################################

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2,423 changes: 1,212 additions & 1,211 deletions recipes/Ag/ccECP/Ag.ccECP.SOREP.upf
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27 changes: 15 additions & 12 deletions recipes/Al/ccECP/Al.ccECP.rpt
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Original file line number Diff line number Diff line change
Expand Up @@ -22,6 +22,9 @@ p
3 2.642 3.048 2.118
g

[Relativity]
nrl

[xc]
pbe

Expand All @@ -37,11 +40,11 @@ pbe
2 3.027490 -11.165685

[Configs]
7
6

300 2.00 -
310 1.00 -
320 0.00 -
#300 2.00 -
#310 1.00 -
#320 0.00 -

300 2.00 -
310 0.00 -
Expand All @@ -67,6 +70,7 @@ pbe
310 0.00 -
320 0.00 -

############################################################

### AE report ########################################

Expand Down Expand Up @@ -137,11 +141,10 @@ pbe
Comparison of total energies
Config E_sl(Ry) E_nl(Ry) Delta(eV)
0 -3.731010 -3.731010 0.000000
1 -3.857407 -3.857400 -0.000104
2 -3.568520 -3.568507 -0.000175
3 -3.476690 -3.476690 -0.000001
4 -3.149966 -3.149943 -0.000307
5 -3.436697 -3.436678 -0.000259
6 -3.006399 -3.006374 -0.000331
7 -2.028712 -2.028516 -0.002658
MAD (eV): 0.000479342
1 -3.568520 -3.568507 -0.000175
2 -3.476690 -3.476690 -0.000001
3 -3.149966 -3.149943 -0.000307
4 -3.436697 -3.436678 -0.000259
5 -3.006399 -3.006374 -0.000331
6 -2.028712 -2.028516 -0.002658
MAD (eV): 0.000532942
3,144 changes: 1,574 additions & 1,570 deletions recipes/Al/ccECP/Al.ccECP.upf
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38 changes: 19 additions & 19 deletions recipes/Al/ccECP_He_core/Al.ccECP.upf
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Original file line number Diff line number Diff line change
Expand Up @@ -4,15 +4,15 @@
# Opium Parameter File #
############################################################
#-----------------------------------------------------------
#Command line : opium Al Al.log ae ps nl tc2 ke upf rpt
#Command line : opium Al Al.log ae ps nl tc2 ke upf qmcpack rpt

#Opium version : 4.1
#Compile Host : andes-login5.olcf.ornl.gov
#Compile OS : Linux 4.18.0-348.12.2.el8_5.x86_64 x86_64
#Compile Date : Thu Jun 30 15:38:05 EDT 2022
#Compile Host : ben-XPS-15-7590
#Compile OS : Linux 6.5.0-26-generic x86_64
#Compile Date : Wed Apr 17 18:47:06 EDT 2024
#-----------------------------------------------------------
#Execution Host : andes-login5.olcf.ornl.gov
#Execution Date : Thu Jun 30 16:18:24 2022
#Execution Host : ben-XPS-15-7590
#Execution Date : Wed Apr 24 12:17:20 2024

#-----------------------------------------------------------
############################################################
Expand Down Expand Up @@ -48,7 +48,7 @@ pbe
2 11.965444 -82.624567

[Configs]
13
12

200 2.00 -
210 6.00 -
Expand Down Expand Up @@ -105,10 +105,10 @@ pbe
300 0.00 -
310 0.00 -

200 2.00 -
210 0.00 -
300 0.00 -
310 0.00 -
#200 2.00 -
#210 0.00 -
#300 0.00 -
#310 0.00 -

200 1.00 -
210 0.00 -
Expand All @@ -134,8 +134,8 @@ SLA PW PBE PBE PBE Exchange-Correlation functional
1142 Number of points in mesh
2 1 Number of Wavefuncitons, Number of Projectors
Wavefunctions nl l occ
S 0 2.000000
P 1 6.000000
2S 0 2.000000
2P 1 6.000000
</PP_HEADER>
<PP_MESH>
<PP_R>
Expand Down Expand Up @@ -747,7 +747,7 @@ SLA PW PBE PBE PBE Exchange-Correlation functional
1.1120022634415297e+02 1.1120022087416235e+02 1.1120021526013355e+02 1.1120020949821350e+02
1.1120020358451231e+02 1.1120019751500625e+02 1.1120019128563381e+02 1.1120018489218593e+02
1.1120017833030785e+02 1.1120017159559445e+02 1.1120016468344042e+02 1.1120015758925402e+02
1.1120015030816687e+02 1.1120014283529196e+02 1.1120013516556014e+02 1.1120012729378263e+02
1.1120015030816687e+02 1.1120014283529196e+02 1.1120013516556014e+02 1.1120012729378260e+02
1.1120011921468620e+02 1.1120011092274177e+02 1.1120010241236174e+02 1.1120009367783616e+02
1.1120008471322384e+02 1.1120007551245853e+02 1.1120006606932033e+02 1.1120005637743944e+02
1.1120004643027360e+02 1.1120003622105843e+02 1.1120002574291075e+02 1.1120001498876262e+02
Expand All @@ -763,11 +763,11 @@ SLA PW PBE PBE PBE Exchange-Correlation functional
1.1119933744614482e+02 1.1119930856076176e+02 1.1119927891446332e+02 1.1119924848722286e+02
1.1119921725844949e+02 1.1119918520704944e+02 1.1119915231130693e+02 1.1119911854903383e+02
1.1119908389736047e+02 1.1119904833290576e+02 1.1119901183155939e+02 1.1119897436869400e+02
1.1119893591895087e+02 1.1119889645633758e+02 1.1119885595419598e+02 1.1119881438510892e+02
1.1119893591895087e+02 1.1119889645633758e+02 1.1119885595419598e+02 1.1119881438510117e+02
1.1119877172099017e+02 1.1119872793298774e+02 1.1119868299148227e+02 1.1119863686609911e+02
1.1119858952566339e+02 1.1119854093813602e+02 1.1119849107069415e+02 1.1119843988960146e+02
1.1119838736025694e+02 1.1119833344713665e+02 1.1119827811380846e+02 1.1119822132283734e+02
1.1119816303582483e+02 1.1119810321337070e+02 1.1119804181502275e+02 1.1119797879926365e+02
1.1119816303582483e+02 1.1119810321337070e+02 1.1119804181501638e+02 1.1119797879926365e+02
1.1119791412349184e+02 1.1119784774395771e+02 1.1119777961580174e+02 1.1119770969295060e+02
1.1119763792811118e+02 1.1119756427277753e+02 1.1119748867714227e+02 1.1119741109008098e+02
1.1119733145914293e+02 1.1119724973048153e+02 1.1119716584882633e+02 1.1119707975747599e+02
Expand Down Expand Up @@ -835,7 +835,7 @@ SLA PW PBE PBE PBE Exchange-Correlation functional
1.0924936302499653e+02 1.0919826944037546e+02 1.0914584710598021e+02 1.0909206197374293e+02
1.0903687915074759e+02 1.0898026287976352e+02 1.0892217651941785e+02 1.0886258252399558e+02
1.0880144242287484e+02 1.0873871679958690e+02 1.0867436527050492e+02 1.0860834646316340e+02
1.0854061799419874e+02 1.0847113644692246e+02 1.0839985734852002e+02 1.0832673514687838e+02
1.0854061799419874e+02 1.0847113644692246e+02 1.0839985734851996e+02 1.0832673514687838e+02
1.0825172318704753e+02 1.0817477368733159e+02 1.0809583771502101e+02 1.0801486516176273e+02
1.0793180471857661e+02 1.0784660385052200e+02 1.0775920877102263e+02 1.0766956441585138e+02
1.0757761441679352e+02 1.0748330107498496e+02 1.0738656533394473e+02 1.0728734675230919e+02
Expand Down Expand Up @@ -1040,7 +1040,7 @@ SLA PW PBE PBE PBE Exchange-Correlation functional
-2.3030719906587895e-04 -2.3637370114185555e-04 -2.4260000021004559e-04 -2.4899030545202759e-04
-2.5554893692200024e-04 -2.6228032846720796e-04 -2.6918903072528861e-04 -2.7627971420057166e-04
-2.8355717242140504e-04 -2.9102632518064408e-04 -2.9869222186149541e-04 -3.0656004485095861e-04
-3.1463511304318219e-04 -3.2292288543509060e-04 -3.3142896481672232e-04 -3.4015910155876637e-04
-3.1463511304318219e-04 -3.2292288543509060e-04 -3.3142896481672232e-04 -3.4015910155876631e-04
-3.4911919749986282e-04 -3.5831530993629099e-04 -3.6775365571674340e-04 -3.7744061544495329e-04
-3.8738273779301708e-04 -3.9758674392832461e-04 -4.0805953205709148e-04 -4.1880818208756573e-04
-4.2983996041605636e-04 -4.4116232483902248e-04 -4.5278292959454190e-04 -4.6470963053656681e-04
Expand Down Expand Up @@ -1128,7 +1128,7 @@ SLA PW PBE PBE PBE Exchange-Correlation functional
-2.1467428952350196e+00 -2.2025896336013999e+00 -2.2598703159670097e+00 -2.3186207566052999e+00
-2.3788776106207443e+00 -2.4406783907777898e+00 -2.5040614845015750e+00 -2.5690661710414173e+00
-2.6357326387872186e+00 -2.7041020027279954e+00 -2.7742163220407492e+00 -2.8461186177968711e+00
-2.9198528907721384e+00 -2.9954641393452457e+00 -3.0729983774685588e+00 -3.1525026526934821e+00
-2.9198528907721384e+00 -2.9954641393452457e+00 -3.0729983774685583e+00 -3.1525026526934821e+00
-3.2340250642314894e+00 -3.3176147810304037e+00 -3.4033220598440508e+00 -3.4911982632717464e+00
-3.5812958777424635e+00 -3.6736685314167592e+00 -3.7683710119776492e+00 -3.8654592842797353e+00
-3.9649905078238246e+00 -4.0670230540221288e+00 -4.1716165232169358e+00 -4.2788317614132412e+00
Expand Down
3 changes: 2 additions & 1 deletion recipes/Ar/ccECP/Ar.ccECP.rpt
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Original file line number Diff line number Diff line change
Expand Up @@ -95,6 +95,7 @@ pbe
310 0.00 -
320 0.00 -

############################################################

### AE report ########################################

Expand Down Expand Up @@ -179,4 +180,4 @@ Config E_sl(Ry) E_nl(Ry) Delta(eV)
12 -26.059272 -26.059199 -0.000992
13 -19.465549 -19.465428 -0.001649
14 -10.338301 -10.338236 -0.000884
MAD (eV): 0.00036563
MAD (eV): 0.000365608
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